CID 61262025

1250793-51-1

Structural Information

Molecular Formula

C₁₁H₁₄N₄S

SMILES

CC(C1=CC(=CC=C1)N)SC2=NN=CN2C

InChI

InChI=1S/C11H14N4S/c1-8(9-4-3-5-10(12)6-9)16-11-14-13-7-15(11)2/h3-8H,12H2,1-2H3

InChIKey

KUFWECHDRUAAKK-UHFFFAOYSA-N

Compound name

3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 234.09392 Da
Monoisotopic Mass: 1.5
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]+	235.101196	151.2
[M+Na]+	257.083138	160.7
[M-H]-	233.086644	154.5
[M+NH4]+	252.127743	167.3
[M+K]+	273.057078	156.3
[M+H-H2O]+	217.091180	143.0
[M+HCOO]-	279.092121	167.9
[M+CH3COO]-	293.107771	163.2
[M+Na-2H]-	255.068586	152.0
[M]+	234.09337142	152.5
[M]-	234.09446858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe