CID 457524

Benzotriazolyl 2-((2-(benzotriazolylcarbonyl)phenyl)disulfanyl)phenyl ketone

Structural Information

Molecular Formula
C26H16N6O2S2
SMILES
C1=CC=C(C(=C1)C(=O)N2C3=CC=CC=C3N=N2)SSC4=CC=CC=C4C(=O)N5C6=CC=CC=C6N=N5
InChI
InChI=1S/C26H16N6O2S2/c33-25(31-21-13-5-3-11-19(21)27-29-31)17-9-1-7-15-23(17)35-36-24-16-8-2-10-18(24)26(34)32-22-14-6-4-12-20(22)28-30-32/h1-16H
InChIKey
QZICTQWYQJQGQQ-UHFFFAOYSA-N
Compound name
[2-[[2-(benzotriazole-1-carbonyl)phenyl]disulfanyl]phenyl]-(benzotriazol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.0776 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.08488 213.7
[M+Na]+ 531.06682 226.9
[M-H]- 507.07032 223.0
[M+NH4]+ 526.11142 218.9
[M+K]+ 547.04076 217.8
[M+H-H2O]+ 491.07486 205.4
[M+HCOO]- 553.07580 222.5
[M+CH3COO]- 567.09145 221.9
[M+Na-2H]- 529.05227 213.9
[M]+ 508.07705 221.7
[M]- 508.07815 221.7
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.