CID 11603336

2-[1-(3-cyanophenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C16H11N7O3S
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NN=NN2C3=CC=CC(=C3)C#N)[N+](=O)[O-]
InChI
InChI=1S/C16H11N7O3S/c17-9-11-4-3-5-12(8-11)22-16(19-20-21-22)27-10-15(24)18-13-6-1-2-7-14(13)23(25)26/h1-8H,10H2,(H,18,24)
InChIKey
ADARKRSZKYDMFW-UHFFFAOYSA-N
Compound name
2-[1-(3-cyanophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.06442 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07170 189.6
[M+Na]+ 404.05364 196.9
[M-H]- 380.05714 192.2
[M+NH4]+ 399.09824 194.7
[M+K]+ 420.02758 187.4
[M+H-H2O]+ 364.06168 175.3
[M+HCOO]- 426.06262 201.9
[M+CH3COO]- 440.07827 219.6
[M+Na-2H]- 402.03909 192.4
[M]+ 381.06387 183.5
[M]- 381.06497 183.5
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.