PubChemLite - Einecs 276-915-6 (C21H14ClF2N5O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H14ClF2N5O10S3/c1-8-4-14(41(34,35)36)12(7-13(8)40(31,32)33)28-29-17-15(42(37,38)39)6-9-5-10(2-3-11(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20/h2-7,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39)

InChIKey

MKBITEWRVKXQJY-UHFFFAOYSA-N

Compound name

2-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	665.96321	233.9
[M+Na]+	687.94515	239.7
[M-H]-	663.94865	235.3
[M+NH4]+	682.98975	230.5
[M+K]+	703.91909	232.9
[M+H-H2O]+	647.95319	225.1
[M+HCOO]-	709.95413	230.1
[M+CH3COO]-	723.96978	264.1
[M+Na-2H]-	685.93060	239.6
[M]+	664.95538	239.6
[M]-	664.95648	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.96321

233.9

[M+Na]+

687.94515

239.7

[M-H]-

663.94865

235.3

[M+NH4]+

682.98975

230.5

[M+K]+

703.91909

232.9

[M+H-H2O]+

647.95319

225.1

[M+HCOO]-

709.95413

230.1

[M+CH3COO]-

723.96978

264.1

[M+Na-2H]-

685.93060

239.6

[M]+

664.95538

239.6

[M]-

664.95648

239.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 276-915-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe