CID 85767

14762-38-0

Structural Information

Molecular Formula
C11H17N3O2
SMILES
CC(C(C1=CC=CC=C1)NCCN)[N+](=O)[O-]
InChI
InChI=1S/C11H17N3O2/c1-9(14(15)16)11(13-8-7-12)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3
InChIKey
KHUHJMXIOOBDQH-UHFFFAOYSA-N
Compound name
N'-(2-nitro-1-phenylpropyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

51
Patents

223.13208 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.139356 149.4
[M+Na]+ 246.121298 152.4
[M-H]- 222.124804 151.8
[M+NH4]+ 241.165903 165.5
[M+K]+ 262.095238 146.8
[M+H-H2O]+ 206.129340 146.9
[M+HCOO]- 268.130281 173.9
[M+CH3COO]- 282.145931 189.1
[M+Na-2H]- 244.106746 154.5
[M]+ 223.13153142 145.1
[M]- 223.13262858 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe