CID 5275039

Akos008392219

Structural Information

Molecular Formula
C16H14N6O3S
SMILES
CC1=CC(=CC=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H14N6O3S/c1-11-5-4-6-12(9-11)21-16(18-19-20-21)26-10-15(23)17-13-7-2-3-8-14(13)22(24)25/h2-9H,10H2,1H3,(H,17,23)
InChIKey
VPZGETDFCCSWPY-UHFFFAOYSA-N
Compound name
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0848 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09208 180.7
[M+Na]+ 393.07402 187.3
[M-H]- 369.07752 186.4
[M+NH4]+ 388.11862 188.2
[M+K]+ 409.04796 177.4
[M+H-H2O]+ 353.08206 174.4
[M+HCOO]- 415.08300 197.6
[M+CH3COO]- 429.09865 209.4
[M+Na-2H]- 391.05947 185.3
[M]+ 370.08425 181.0
[M]- 370.08535 181.0
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.