CID 16227341

537017-56-4

Structural Information

Molecular Formula
C15H12ClN3O3S
SMILES
C1=COC(=C1)CN2C(=NN=C2SCC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H12ClN3O3S/c16-11-5-3-10(4-6-11)14-17-18-15(23-9-13(20)21)19(14)8-12-2-1-7-22-12/h1-7H,8-9H2,(H,20,21)
InChIKey
GSUHRTPRFGKPIZ-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.02878 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03606 176.2
[M+Na]+ 372.01800 187.9
[M-H]- 348.02150 183.5
[M+NH4]+ 367.06260 188.6
[M+K]+ 387.99194 183.0
[M+H-H2O]+ 332.02604 168.7
[M+HCOO]- 394.02698 188.8
[M+CH3COO]- 408.04263 187.9
[M+Na-2H]- 370.00345 174.8
[M]+ 349.02823 184.8
[M]- 349.02933 184.8
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.