CID 2529694

763111-40-6

Structural Information

Molecular Formula
C19H19N3O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C19H19N3O3S/c1-13-4-8-15(9-5-13)22-18(14-6-10-16(24-2)11-7-14)20-21-19(22)26-12-17(23)25-3/h4-11H,12H2,1-3H3
InChIKey
AFMSUMCEJWZMSC-UHFFFAOYSA-N
Compound name
methyl 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.11472 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.12200 186.8
[M+Na]+ 392.10394 196.3
[M-H]- 368.10744 193.8
[M+NH4]+ 387.14854 197.7
[M+K]+ 408.07788 191.1
[M+H-H2O]+ 352.11198 177.0
[M+HCOO]- 414.11292 202.7
[M+CH3COO]- 428.12857 214.4
[M+Na-2H]- 390.08939 185.3
[M]+ 369.11417 194.0
[M]- 369.11527 194.0
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.