CID 91998110

C.i. acid green 7

Structural Information

Molecular Formula
C29H37N2O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C(=C3C)S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C29H36N2O6S2/c1-7-30(8-2)24-15-11-22(12-16-24)28(23-13-17-25(18-14-23)31(9-3)10-4)26-19-27(38(32,33)34)21(6)29(20(26)5)39(35,36)37/h11-19H,7-10H2,1-6H3,(H-,32,33,34,35,36,37)/p+1
InChIKey
SYWQZGDJFGCLLF-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-(2,4-dimethyl-3,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

573.2093 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.21658 232.3
[M+Na]+ 596.19852 233.7
[M-H]- 572.20202 239.8
[M+NH4]+ 591.24312 234.8
[M+K]+ 612.17246 222.8
[M+H-H2O]+ 556.20656 224.9
[M+HCOO]- 618.20750 238.0
[M+CH3COO]- 632.22315 249.3
[M+Na-2H]- 594.18397 233.3
[M]+ 573.20875 235.2
[M]- 573.20985 235.2
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

No patent data available for this compound.