CID 11646959

Chembl381286

Structural Information

Molecular Formula
C18H18N6O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H18N6O3S/c1-11-7-12(2)17(13(3)8-11)23-18(20-21-22-23)28-10-16(25)19-14-5-4-6-15(9-14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKey
ATLZPMUUJRAXLP-UHFFFAOYSA-N
Compound name
N-(3-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.11612 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12340 191.2
[M+Na]+ 421.10534 198.5
[M-H]- 397.10884 197.3
[M+NH4]+ 416.14994 198.1
[M+K]+ 437.07928 188.2
[M+H-H2O]+ 381.11338 185.0
[M+HCOO]- 443.11432 207.3
[M+CH3COO]- 457.12997 217.6
[M+Na-2H]- 419.09079 193.4
[M]+ 398.11557 192.9
[M]- 398.11667 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.