CID 1076906

2-({5-[(2-methylphenoxy)methyl]-4-phenyl-4h-1,2,4-triazol-3-yl}sulfanyl)acetic acid

Structural Information

Molecular Formula
C18H17N3O3S
SMILES
CC1=CC=CC=C1OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)O
InChI
InChI=1S/C18H17N3O3S/c1-13-7-5-6-10-15(13)24-11-16-19-20-18(25-12-17(22)23)21(16)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKey
PJCHXSIPRHAODA-UHFFFAOYSA-N
Compound name
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

355.09906 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10634 181.7
[M+Na]+ 378.08828 190.2
[M-H]- 354.09178 187.0
[M+NH4]+ 373.13288 192.0
[M+K]+ 394.06222 184.4
[M+H-H2O]+ 338.09632 172.2
[M+HCOO]- 400.09726 196.4
[M+CH3COO]- 414.11291 191.5
[M+Na-2H]- 376.07373 181.0
[M]+ 355.09851 186.3
[M]- 355.09961 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe