CID 85962

Erio green b

Structural Information

Molecular Formula
C31H35N2O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H34N2O6S2/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)/p+1
InChIKey
FBOFCSLSBCNGMH-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-(3,6-disulfonaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

1187
Patents

595.19366 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.20094 237.7
[M+Na]+ 618.18288 238.4
[M-H]- 594.18638 245.2
[M+NH4]+ 613.22748 239.6
[M+K]+ 634.15682 227.6
[M+H-H2O]+ 578.19092 230.1
[M+HCOO]- 640.19186 242.5
[M+CH3COO]- 654.20751 251.8
[M+Na-2H]- 616.16833 242.1
[M]+ 595.19311 239.8
[M]- 595.19421 239.8
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

No patent data available for this compound.