CID 122722

3-nitrobenzylammonium hcl

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])CN

InChI

InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2

InChIKey

CIUYJYRQKYGNQP-UHFFFAOYSA-N

Compound name

(3-nitrophenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1121
Patents: 152.05858 Da
Monoisotopic Mass: 1.0
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]+	153.06586	127.4
[M+Na]+	175.04780	134.6
[M-H]-	151.05130	131.0
[M+NH4]+	170.09240	147.3
[M+K]+	191.02174	129.0
[M+H-H2O]+	135.05584	126.3
[M+HCOO]-	197.05678	154.3
[M+CH3COO]-	211.07243	171.6
[M+Na-2H]-	173.03325	136.0
[M]+	152.05803	124.2
[M]-	152.05913	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe