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 250.7
[M+Na]+ 749.17959 255.8
[M+NH4]+ 744.22419 258.9
[M+K]+ 765.15353 262.1
[M-H]- 725.18309 250.2
[M+Na-2H]- 747.16504 244.6
[M]+ 726.18982 253.7
[M]- 726.19092 253.7
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.