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

58
Patents

223.13208 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.13936 149.4
[M+Na]+ 246.12130 152.4
[M-H]- 222.12480 151.8
[M+NH4]+ 241.16590 165.5
[M+K]+ 262.09524 146.8
[M+H-H2O]+ 206.12934 146.9
[M+HCOO]- 268.13028 173.9
[M+CH3COO]- 282.14593 189.1
[M+Na-2H]- 244.10675 154.5
[M]+ 223.13153 145.1
[M]- 223.13263 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