CID 39436

1-(2-methylbenzyl)guanidine

Structural Information

Molecular Formula

C₉H₁₃N₃

SMILES

CC1=CC=CC=C1CN=C(N)N

InChI

InChI=1S/C9H13N3/c1-7-4-2-3-5-8(7)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)

InChIKey

LGGPGRCUXWQIDU-UHFFFAOYSA-N

Compound name

2-[(2-methylphenyl)methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 163.11095 Da
Monoisotopic Mass: 0.7
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]+	164.11823	135.4
[M+Na]+	186.10017	141.8
[M-H]-	162.10367	139.7
[M+NH4]+	181.14477	155.5
[M+K]+	202.07411	139.9
[M+H-H2O]+	146.10821	128.8
[M+HCOO]-	208.10915	162.5
[M+CH3COO]-	222.12480	187.8
[M+Na-2H]-	184.08562	140.9
[M]+	163.11040	131.9
[M]-	163.11150	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe