CID 3056697

1-isopropylamino-3-(p-nitrophenyl)-2-propanol

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CC(C)NCC(CC1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C12H18N2O3/c1-9(2)13-8-12(15)7-10-3-5-11(6-4-10)14(16)17/h3-6,9,12-13,15H,7-8H2,1-2H3
InChIKey
XGAIEZLJSRQDHV-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

238.13174 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.139016 153.9
[M+Na]+ 261.120958 157.8
[M-H]- 237.124464 155.7
[M+NH4]+ 256.165563 169.6
[M+K]+ 277.094898 152.0
[M+H-H2O]+ 221.129000 151.9
[M+HCOO]- 283.129941 176.4
[M+CH3COO]- 297.145591 188.4
[M+Na-2H]- 259.106406 158.1
[M]+ 238.13119142 151.6
[M]- 238.13228858 151.6
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