CID 43149419

2-{[4-(1-methoxypropan-2-yl)-5-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CC(COC)N1C(=NN=C1SCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H17N3O3S/c1-10(8-20-2)17-13(11-6-4-3-5-7-11)15-16-14(17)21-9-12(18)19/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKey
JALYBPZTCHCKCB-UHFFFAOYSA-N
Compound name
2-[[4-(1-methoxypropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09906 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.106336 169.5
[M+Na]+ 330.088278 177.2
[M-H]- 306.091784 171.5
[M+NH4]+ 325.132883 182.0
[M+K]+ 346.062218 173.5
[M+H-H2O]+ 290.096320 161.1
[M+HCOO]- 352.097261 183.1
[M+CH3COO]- 366.112911 200.4
[M+Na-2H]- 328.073726 168.1
[M]+ 307.09851142 174.5
[M]- 307.09960858 174.5
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.