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]+ 317.07030 168.0
[M+Na]+ 339.05224 178.9
[M-H]- 315.05574 174.0
[M+NH4]+ 334.09684 179.4
[M+K]+ 355.02618 175.3
[M+H-H2O]+ 299.06028 159.7
[M+HCOO]- 361.06122 184.5
[M+CH3COO]- 375.07687 179.7
[M+Na-2H]- 337.03769 168.1
[M]+ 316.06247 174.4
[M]- 316.06357 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.