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]+ 308.10634 169.5
[M+Na]+ 330.08828 177.2
[M-H]- 306.09178 171.5
[M+NH4]+ 325.13288 182.0
[M+K]+ 346.06222 173.5
[M+H-H2O]+ 290.09632 161.1
[M+HCOO]- 352.09726 183.1
[M+CH3COO]- 366.11291 200.4
[M+Na-2H]- 328.07373 168.1
[M]+ 307.09851 174.5
[M]- 307.09961 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.