CID 5275062

2-[1-(4-isopropylphenyl)tetrazol-5-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C18H18N6O3S
SMILES
CC(C)C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O3S/c1-12(2)13-7-9-14(10-8-13)23-18(20-21-22-23)28-11-17(25)19-15-5-3-4-6-16(15)24(26)27/h3-10,12H,11H2,1-2H3,(H,19,25)
InChIKey
CROQZQRGXWWWNY-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.11612 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12340 188.7
[M+Na]+ 421.10534 194.0
[M-H]- 397.10884 194.2
[M+NH4]+ 416.14994 195.0
[M+K]+ 437.07928 184.4
[M+H-H2O]+ 381.11338 182.3
[M+HCOO]- 443.11432 204.0
[M+CH3COO]- 457.12997 215.9
[M+Na-2H]- 419.09079 191.6
[M]+ 398.11557 189.1
[M]- 398.11667 189.1
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.