CID 6447351

73926-94-0

Structural Information

Molecular Formula
C24H16ClN3O9S3
SMILES
C1=CC2=C(C=CC3=NN(N=C23)C4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)Cl)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C24H16ClN3O9S3/c25-16-8-6-14(22(12-16)39(32,33)34)4-5-15-7-9-17(13-23(15)40(35,36)37)28-26-20-11-10-18-19(24(20)27-28)2-1-3-21(18)38(29,30)31/h1-13H,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b5-4+
InChIKey
AMMVQETUPXPHPE-SNAWJCMRSA-N
Compound name
2-[4-[(E)-2-(4-chloro-2-sulfophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.9737 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.98098 236.9
[M+Na]+ 643.96292 246.1
[M-H]- 619.96642 241.0
[M+NH4]+ 639.00752 237.8
[M+K]+ 659.93686 238.9
[M+H-H2O]+ 603.97096 232.5
[M+HCOO]- 665.97190 231.9
[M+CH3COO]- 679.98755 243.7
[M+Na-2H]- 641.94837 246.1
[M]+ 620.97315 245.7
[M]- 620.97425 245.7
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.