CID 5275035

Chembl231641

Structural Information

Molecular Formula
C15H11ClN6O3S
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=NN=NN2C3=CC=CC=C3Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H11ClN6O3S/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
QFEZVEGFXPTLAI-UHFFFAOYSA-N
Compound name
2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.03018 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.03746 182.5
[M+Na]+ 413.01940 189.6
[M-H]- 389.02290 187.9
[M+NH4]+ 408.06400 189.8
[M+K]+ 428.99334 179.1
[M+H-H2O]+ 373.02744 176.6
[M+HCOO]- 435.02838 194.9
[M+CH3COO]- 449.04403 210.0
[M+Na-2H]- 411.00485 186.9
[M]+ 390.02963 184.3
[M]- 390.03073 184.3
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.