CID 10773741

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

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC[C@@H](C1=CC(=CC=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H11NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,9,11H,2H2,1H3/t9-/m0/s1
InChIKey
LSEJDXFJBNGGBI-VIFPVBQESA-N
Compound name
(1S)-1-(3-nitrophenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

181.0739 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 136.7
[M+Na]+ 204.06312 143.2
[M-H]- 180.06662 139.2
[M+NH4]+ 199.10772 155.2
[M+K]+ 220.03706 137.6
[M+H-H2O]+ 164.07116 135.8
[M+HCOO]- 226.07210 160.2
[M+CH3COO]- 240.08775 173.7
[M+Na-2H]- 202.04857 143.3
[M]+ 181.07335 134.8
[M]- 181.07445 134.8
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