CID 11717816

N-(4-cyanophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C19H18N6OS
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C19H18N6OS/c1-12-8-13(2)18(14(3)9-12)25-19(22-23-24-25)27-11-17(26)21-16-6-4-15(10-20)5-7-16/h4-9H,11H2,1-3H3,(H,21,26)
InChIKey
HQMFOUBLTWHMLO-UHFFFAOYSA-N
Compound name
N-(4-cyanophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.12628 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13356 191.7
[M+Na]+ 401.11550 202.3
[M-H]- 377.11900 194.8
[M+NH4]+ 396.16010 199.0
[M+K]+ 417.08944 195.3
[M+H-H2O]+ 361.12354 174.2
[M+HCOO]- 423.12448 202.7
[M+CH3COO]- 437.14013 199.0
[M+Na-2H]- 399.10095 189.4
[M]+ 378.12573 189.8
[M]- 378.12683 189.8
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.