CID 3842056

2-((4-amino-5-isopropyl-4h-1,2,4-triazol-3-yl)thio)-n-methyl-n-phenylacetamide

Structural Information

Molecular Formula
C14H19N5OS
SMILES
CC(C)C1=NN=C(N1N)SCC(=O)N(C)C2=CC=CC=C2
InChI
InChI=1S/C14H19N5OS/c1-10(2)13-16-17-14(19(13)15)21-9-12(20)18(3)11-7-5-4-6-8-11/h4-8,10H,9,15H2,1-3H3
InChIKey
JSOAKXLEGYZCKU-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.13104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13832 171.1
[M+Na]+ 328.12026 178.0
[M-H]- 304.12376 175.4
[M+NH4]+ 323.16486 184.3
[M+K]+ 344.09420 174.8
[M+H-H2O]+ 288.12830 161.8
[M+HCOO]- 350.12924 187.6
[M+CH3COO]- 364.14489 210.8
[M+Na-2H]- 326.10571 169.7
[M]+ 305.13049 173.9
[M]- 305.13159 173.9
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.