CID 603976

84145-68-6

Structural Information

Molecular Formula
C9H11ClN2O3
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])NCCCO
InChI
InChI=1S/C9H11ClN2O3/c10-7-2-3-8(11-4-1-5-13)9(6-7)12(14)15/h2-3,6,11,13H,1,4-5H2
InChIKey
JHJLKWHUMFLDJE-UHFFFAOYSA-N
Compound name
3-(4-chloro-2-nitroanilino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

230.04582 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.053096 146.8
[M+Na]+ 253.035038 153.8
[M-H]- 229.038544 148.9
[M+NH4]+ 248.079643 163.9
[M+K]+ 269.008978 145.9
[M+H-H2O]+ 213.043080 146.4
[M+HCOO]- 275.044021 167.6
[M+CH3COO]- 289.059671 182.8
[M+Na-2H]- 251.020486 153.6
[M]+ 230.04527142 147.1
[M]- 230.04636858 147.1
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