CID 11947715

Acid green 22

Structural Information

Molecular Formula
C39H40ClN2O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)/C(=C\3/C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)/C5=CC=CC=C5Cl)C
InChI
InChI=1S/C39H39ClN2O6S2/c1-5-41(25-29-11-9-13-33(23-29)49(43,44)45)31-17-19-35(27(3)21-31)39(37-15-7-8-16-38(37)40)36-20-18-32(22-28(36)4)42(6-2)26-30-12-10-14-34(24-30)50(46,47)48/h7-24H,5-6,25-26H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
InChIKey
XZSNILLKKDGPKK-UHFFFAOYSA-O
Compound name
[(4E)-4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

643
Patents

731.20166 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.20894 268.2
[M+Na]+ 754.19088 268.3
[M-H]- 730.19438 280.6
[M+NH4]+ 749.23548 264.3
[M+K]+ 770.16482 256.8
[M+H-H2O]+ 714.19892 258.9
[M+HCOO]- 776.19986 269.1
[M+CH3COO]- 790.21551 273.5
[M+Na-2H]- 752.17633 269.7
[M]+ 731.20111 272.2
[M]- 731.20221 272.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe