CID 93984136

(3s)-3-amino-3-(3-nitrophenyl)propan-1-ol hydrochloride

Structural Information

Molecular Formula
C9H12N2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])[C@H](CCO)N
InChI
InChI=1S/C9H12N2O3/c10-9(4-5-12)7-2-1-3-8(6-7)11(13)14/h1-3,6,9,12H,4-5,10H2/t9-/m0/s1
InChIKey
KKVSRHNIXKKLSK-VIFPVBQESA-N
Compound name
(3S)-3-amino-3-(3-nitrophenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0848 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 140.0
[M+Na]+ 219.07402 145.5
[M-H]- 195.07752 141.8
[M+NH4]+ 214.11862 157.2
[M+K]+ 235.04796 139.5
[M+H-H2O]+ 179.08206 138.5
[M+HCOO]- 241.08300 163.8
[M+CH3COO]- 255.09865 177.8
[M+Na-2H]- 217.05947 145.9
[M]+ 196.08425 136.3
[M]- 196.08535 136.3
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

No patent data available for this compound.