CID 16637079

2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C18H17N3O4S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)COC3=CC=CC=C3
InChI
InChI=1S/C18H17N3O4S/c1-24-14-9-7-13(8-10-14)21-16(11-25-15-5-3-2-4-6-15)19-20-18(21)26-12-17(22)23/h2-10H,11-12H2,1H3,(H,22,23)
InChIKey
KEVFMJOCOYZRBG-UHFFFAOYSA-N
Compound name
2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.09396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10124 185.4
[M+Na]+ 394.08318 198.5
[M+NH4]+ 389.12778 190.9
[M+K]+ 410.05712 192.2
[M-H]- 370.08668 188.2
[M+Na-2H]- 392.06863 192.7
[M]+ 371.09341 188.4
[M]- 371.09451 188.4
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.