CID 44146619

85154-03-6

Structural Information

Molecular Formula
C26H18N6O9S3
SMILES
C1=CC2=C(C=CC3=NN(N=C23)C4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)N6C=CN=N6)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C26H18N6O9S3/c33-42(34,35)23-3-1-2-21-20(23)10-11-22-26(21)29-32(28-22)19-9-7-17(25(15-19)44(39,40)41)5-4-16-6-8-18(31-13-12-27-30-31)14-24(16)43(36,37)38/h1-15H,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b5-4+
InChIKey
CTJDPHDUCUCJFR-SNAWJCMRSA-N
Compound name
2-[3-sulfo-4-[(E)-2-[2-sulfo-4-(triazol-1-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.0297 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.036976 245.9
[M+Na]+ 677.018918 256.3
[M-H]- 653.022424 251.5
[M+NH4]+ 672.063523 243.0
[M+K]+ 692.992858 249.3
[M+H-H2O]+ 637.026960 242.6
[M+HCOO]- 699.027901 245.1
[M+CH3COO]- 713.043551 249.7
[M+Na-2H]- 675.004366 254.0
[M]+ 654.02915142 253.9
[M]- 654.03024858 253.9
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.