CID 110425

Einecs 271-168-2

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=C3)CS(=O)(=O)O)CS(=O)(=O)O
InChI
InChI=1S/C29H36N2O6S2/c1-5-30(6-2)27-15-11-22(12-16-27)29(23-13-17-28(18-14-23)31(7-3)8-4)24-9-10-25(20-38(32,33)34)26(19-24)21-39(35,36)37/h9-19H,5-8,20-21H2,1-4H3,(H-,32,33,34,35,36,37)/p+1
InChIKey
UTFSODSDSZXJSJ-UHFFFAOYSA-O
Compound name
[4-[[3,4-bis(sulfomethyl)phenyl]-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

573.2093 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.21658 233.7
[M+Na]+ 596.19852 233.8
[M-H]- 572.20202 240.6
[M+NH4]+ 591.24312 235.8
[M+K]+ 612.17246 222.6
[M+H-H2O]+ 556.20656 226.0
[M+HCOO]- 618.20750 239.7
[M+CH3COO]- 632.22315 246.7
[M+Na-2H]- 594.18397 235.7
[M]+ 573.20875 235.8
[M]- 573.20985 235.8
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