CID 112955

62780-67-0

Structural Information

Molecular Formula
C9H10Cl2N2O3
SMILES
C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])NCCCO
InChI
InChI=1S/C9H10Cl2N2O3/c10-6-4-8(12-2-1-3-14)9(13(15)16)5-7(6)11/h4-5,12,14H,1-3H2
InChIKey
UDXBXNMUCAZWPI-UHFFFAOYSA-N
Compound name
3-(4,5-dichloro-2-nitroanilino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

264.00684 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.014116 153.7
[M+Na]+ 286.996058 161.6
[M-H]- 262.999564 155.3
[M+NH4]+ 282.040663 170.1
[M+K]+ 302.969998 152.6
[M+H-H2O]+ 247.004100 154.6
[M+HCOO]- 309.005041 169.3
[M+CH3COO]- 323.020691 188.6
[M+Na-2H]- 284.981506 158.9
[M]+ 264.00629142 155.5
[M]- 264.00738858 155.5
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