CID 7934

M-toluidine

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N

InChI

InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

InChIKey

JJYPMNFTHPTTDI-UHFFFAOYSA-N

Compound name

3-methylaniline

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 74
References: 34809
Patents: 107.0735 Da
Monoisotopic Mass: 1.4
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]+	108.08078	118.6
[M+Na]+	130.06272	127.0
[M-H]-	106.06622	122.4
[M+NH4]+	125.10732	141.4
[M+K]+	146.03666	125.3
[M+H-H2O]+	90.070760	113.6
[M+HCOO]-	152.07170	144.3
[M+CH3COO]-	166.08735	170.5
[M+Na-2H]-	128.04817	126.6
[M]+	107.07295	116.4
[M]-	107.07405	116.4

Literature stripe

literature stripe

Patent stripe

patents stripe