CID 936630

573972-00-6

Structural Information

Molecular Formula
C14H18N4O2S
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)OC(C)C
InChI
InChI=1S/C14H18N4O2S/c1-9(2)20-12(19)8-21-14-17-16-13(18(14)15)11-6-4-10(3)5-7-11/h4-7,9H,8,15H2,1-3H3
InChIKey
ISRTUDDHBRIGNP-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

306.11505 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12233 170.8
[M+Na]+ 329.10427 179.3
[M-H]- 305.10777 174.1
[M+NH4]+ 324.14887 183.9
[M+K]+ 345.07821 175.3
[M+H-H2O]+ 289.11231 162.2
[M+HCOO]- 351.11325 186.1
[M+CH3COO]- 365.12890 205.8
[M+Na-2H]- 327.08972 168.7
[M]+ 306.11450 174.9
[M]- 306.11560 174.9
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.