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
1
Annotation Hits

0
References

30
Patents

264.00684 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.01412 153.7
[M+Na]+ 286.99606 161.6
[M-H]- 262.99956 155.3
[M+NH4]+ 282.04066 170.1
[M+K]+ 302.97000 152.6
[M+H-H2O]+ 247.00410 154.6
[M+HCOO]- 309.00504 169.3
[M+CH3COO]- 323.02069 188.6
[M+Na-2H]- 284.98151 158.9
[M]+ 264.00629 155.5
[M]- 264.00739 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