PubChemLite - Dtxsid901341365 (C19H12Cl2N6O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)O

InChI

InChI=1S/C19H12Cl2N6O11S3/c20-17-23-18(21)25-19(24-17)22-10-3-2-8-9(16(10)41(36,37)38)6-13(40(33,34)35)14(15(8)29)27-26-11-5-7(39(30,31)32)1-4-12(11)28/h1-6,28-29H,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)

InChIKey

IXGZJVONFAFOQD-UHFFFAOYSA-N

Compound name

2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-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]+	666.91762	202.1
[M+Na]+	688.89956	214.3
[M-H]-	664.90306	199.7
[M+NH4]+	683.94416	206.4
[M+K]+	704.87350	199.2
[M+H-H2O]+	648.90760	220.0
[M+HCOO]-	710.90854	208.8
[M+CH3COO]-	724.92419	259.2
[M+Na-2H]-	686.88501	218.1
[M]+	665.90979	230.0
[M]-	665.91089	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.91762

202.1

[M+Na]+

688.89956

214.3

[M-H]-

664.90306

199.7

[M+NH4]+

683.94416

206.4

[M+K]+

704.87350

199.2

[M+H-H2O]+

648.90760

220.0

[M+HCOO]-

710.90854

208.8

[M+CH3COO]-

724.92419

259.2

[M+Na-2H]-

686.88501

218.1

[M]+

665.90979

230.0

[M]-

665.91089

230.0

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

Dtxsid901341365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe