CID 25220

2-(butylamino)-1-(4-nitrophenyl)ethanol

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CCCCNCC(C1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C12H18N2O3/c1-2-3-8-13-9-12(15)10-4-6-11(7-5-10)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3
InChIKey
SKHNBYPLOOMSKS-UHFFFAOYSA-N
Compound name
2-(butylamino)-1-(4-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.13174 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13902 154.0
[M+Na]+ 261.12096 158.1
[M-H]- 237.12446 155.7
[M+NH4]+ 256.16556 169.7
[M+K]+ 277.09490 151.7
[M+H-H2O]+ 221.12900 151.8
[M+HCOO]- 283.12994 177.4
[M+CH3COO]- 297.14559 187.7
[M+Na-2H]- 259.10641 159.3
[M]+ 238.13119 152.3
[M]- 238.13229 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe