CID 160831

C.i. acid green 8

Structural Information

Molecular Formula
C33H36N5O10S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C33H35N5O10S2/c1-5-35(6-2)24-13-9-22(10-14-24)33(23-11-15-25(16-12-23)36(7-3)8-4)27-20-29(32(50(46,47)48)21-31(27)49(43,44)45)34-28-18-17-26(37(39)40)19-30(28)38(41)42/h9-21,34H,5-8H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
InChIKey
OVIHBYWXLKQIQD-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-[5-(2,4-dinitroanilino)-2,4-disulfophenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

726.19037 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.19765 232.3
[M+Na]+ 749.17959 244.9
[M-H]- 725.18309 240.2
[M+NH4]+ 744.22419 271.0
[M+K]+ 765.15353 233.9
[M+H-H2O]+ 709.18763 252.9
[M+HCOO]- 771.18857 279.8
[M+CH3COO]- 785.20422 259.9
[M+Na-2H]- 747.16504 278.6
[M]+ 726.18982 304.6
[M]- 726.19092 304.6
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.