CID 2433148

565179-65-9

Structural Information

Molecular Formula
C11H12N4O3S
SMILES
COC1=CC=CC=C1C2=NN=C(N2N)SCC(=O)O
InChI
InChI=1S/C11H12N4O3S/c1-18-8-5-3-2-4-7(8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
InChIKey
JKPWEPXMZBBPNR-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.06302 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07030 160.3
[M+Na]+ 303.05224 169.6
[M-H]- 279.05574 162.5
[M+NH4]+ 298.09684 173.6
[M+K]+ 319.02618 165.4
[M+H-H2O]+ 263.06028 152.2
[M+HCOO]- 325.06122 176.2
[M+CH3COO]- 339.07687 196.5
[M+Na-2H]- 301.03769 160.4
[M]+ 280.06247 163.5
[M]- 280.06357 163.5
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.