CID 937517

1803598-64-2

Structural Information

Molecular Formula
C14H12N4O3S
SMILES
C1=COC(=C1)CN2C(=NN=C2SCC(=O)O)C3=CC=NC=C3
InChI
InChI=1S/C14H12N4O3S/c19-12(20)9-22-14-17-16-13(10-3-5-15-6-4-10)18(14)8-11-2-1-7-21-11/h1-7H,8-9H2,(H,19,20)
InChIKey
ZRXMJJBBCJEGPU-UHFFFAOYSA-N
Compound name
2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06302 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.070296 168.0
[M+Na]+ 339.052238 178.9
[M-H]- 315.055744 174.0
[M+NH4]+ 334.096843 179.4
[M+K]+ 355.026178 175.3
[M+H-H2O]+ 299.060280 159.7
[M+HCOO]- 361.061221 184.5
[M+CH3COO]- 375.076871 179.7
[M+Na-2H]- 337.037686 168.1
[M]+ 316.06247142 174.4
[M]- 316.06356858 174.4
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.