CID 1155035

557064-00-3

Structural Information

Molecular Formula

C₁₇H₁₆N₄O₃S

SMILES

CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CN=CC=C3

InChI

InChI=1S/C17H16N4O3S/c1-2-24-14-7-5-13(6-8-14)21-16(12-4-3-9-18-10-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)

InChIKey

DOJXGBJCTPGNPQ-UHFFFAOYSA-N

Compound name

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 356.0943 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.101576	181.0
[M+Na]+	379.083518	190.0
[M-H]-	355.087024	185.1
[M+NH4]+	374.128123	189.9
[M+K]+	395.057458	184.1
[M+H-H2O]+	339.091560	171.0
[M+HCOO]-	401.092501	194.7
[M+CH3COO]-	415.108151	190.5
[M+Na-2H]-	377.068966	180.8
[M]+	356.09375142	185.7
[M]-	356.09484858	185.7

Literature stripe

literature stripe

Patent stripe

patents stripe