CID 15006

101540-04-9

Structural Information

Molecular Formula

C₉H₁₃N₅

SMILES

C1=CC=C(C=C1)CN=C(N)N=C(N)N

InChI

InChI=1S/C9H13N5/c10-8(11)14-9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H6,10,11,12,13,14)

InChIKey

IBWXAMPUVRBFIS-UHFFFAOYSA-N

Compound name

2-benzyl-1-(diaminomethylidene)guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 279
Patents: 191.1171 Da
Monoisotopic Mass: -1.1
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]+	192.124376	141.4
[M+Na]+	214.106318	145.7
[M-H]-	190.109824	146.1
[M+NH4]+	209.150923	159.6
[M+K]+	230.080258	144.4
[M+H-H2O]+	174.114360	133.3
[M+HCOO]-	236.115301	170.4
[M+CH3COO]-	250.130951	197.8
[M+Na-2H]-	212.091766	146.4
[M]+	191.11655142	135.4
[M]-	191.11764858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe