CID 936367

573951-09-4

Structural Information

Molecular Formula
C14H18N4O3S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C14H18N4O3S/c1-9(2)21-12(19)8-22-14-17-16-13(18(14)15)10-4-6-11(20-3)7-5-10/h4-7,9H,8,15H2,1-3H3
InChIKey
GQYRRKZQKKYYDD-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.10995 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11723 173.6
[M+Na]+ 345.09917 181.8
[M-H]- 321.10267 176.8
[M+NH4]+ 340.14377 185.9
[M+K]+ 361.07311 178.4
[M+H-H2O]+ 305.10721 164.9
[M+HCOO]- 367.10815 189.1
[M+CH3COO]- 381.12380 207.9
[M+Na-2H]- 343.08462 171.7
[M]+ 322.10940 179.0
[M]- 322.11050 179.0
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.