CID 11575693

2-[1-(2-bromophenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C15H11BrN6O3S
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NN=NN2C3=CC=CC=C3Br)[N+](=O)[O-]
InChI
InChI=1S/C15H11BrN6O3S/c16-10-5-1-3-7-12(10)21-15(18-19-20-21)26-9-14(23)17-11-6-2-4-8-13(11)22(24)25/h1-8H,9H2,(H,17,23)
InChIKey
JTYASONEVPUOOM-UHFFFAOYSA-N
Compound name
2-[1-(2-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.97968 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.98696 174.4
[M+Na]+ 456.96890 184.2
[M-H]- 432.97240 182.7
[M+NH4]+ 452.01350 183.9
[M+K]+ 472.94284 167.2
[M+H-H2O]+ 416.97694 175.0
[M+HCOO]- 478.97788 190.0
[M+CH3COO]- 492.99353 214.5
[M+Na-2H]- 454.95435 181.6
[M]+ 433.97913 193.7
[M]- 433.98023 193.7
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.