CID 5275061

Chembl207839

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/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)28-10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
InChIKey
CXRKRKZRSRKZLC-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

398.11612 Da
Monoisotopic Mass

4.4
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

patents stripe