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

8
Patents

238.13174 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.13902 153.9
[M+Na]+ 261.12096 157.8
[M-H]- 237.12446 155.7
[M+NH4]+ 256.16556 169.6
[M+K]+ 277.09490 152.0
[M+H-H2O]+ 221.12900 151.9
[M+HCOO]- 283.12994 176.4
[M+CH3COO]- 297.14559 188.4
[M+Na-2H]- 259.10641 158.1
[M]+ 238.13119 151.6
[M]- 238.13229 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