PubChemLite - Einecs 277-031-3 (C25H22ClNO6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(=O)O)C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=C(C=C3)N(C)C)Cl

InChI

InChI=1S/C25H22ClNO6/c1-12-7-14(9-18(22(12)28)24(30)31)21(17-6-5-16(27(3)4)11-20(17)26)15-8-13(2)23(29)19(10-15)25(32)33/h5-11,28H,1-4H3,(H,30,31)(H,32,33)

InChIKey

AAMZDEGBAPMQAP-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[2-chloro-4-(dimethylamino)phenyl]methyl]-2-hydroxy-3-methylbenzoic 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]+	468.12084	204.9
[M+Na]+	490.10278	212.0
[M-H]-	466.10628	213.0
[M+NH4]+	485.14738	212.4
[M+K]+	506.07672	207.7
[M+H-H2O]+	450.11082	197.3
[M+HCOO]-	512.11176	216.9
[M+CH3COO]-	526.12741	238.5
[M+Na-2H]-	488.08823	198.5
[M]+	467.11301	208.8
[M]-	467.11411	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12084

204.9

[M+Na]+

490.10278

212.0

[M-H]-

466.10628

213.0

[M+NH4]+

485.14738

212.4

[M+K]+

506.07672

207.7

[M+H-H2O]+

450.11082

197.3

[M+HCOO]-

512.11176

216.9

[M+CH3COO]-

526.12741

238.5

[M+Na-2H]-

488.08823

198.5

[M]+

467.11301

208.8

[M]-

467.11411

208.8

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

Einecs 277-031-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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