CID 9903344

1,2-propanediol, 3-((4-amino-2-chloro-5-nitrophenyl)amino)-

Structural Information

Molecular Formula
C9H12ClN3O4
SMILES
C1=C(C(=CC(=C1Cl)NCC(CO)O)[N+](=O)[O-])N
InChI
InChI=1S/C9H12ClN3O4/c10-6-1-7(11)9(13(16)17)2-8(6)12-3-5(15)4-14/h1-2,5,12,14-15H,3-4,11H2
InChIKey
YFKNIPGAJBJZQT-UHFFFAOYSA-N
Compound name
3-(4-amino-2-chloro-5-nitroanilino)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2111
Patents

261.05164 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05892 151.9
[M+Na]+ 284.04086 158.0
[M-H]- 260.04436 152.5
[M+NH4]+ 279.08546 166.5
[M+K]+ 300.01480 150.1
[M+H-H2O]+ 244.04890 151.5
[M+HCOO]- 306.04984 170.8
[M+CH3COO]- 320.06549 188.8
[M+Na-2H]- 282.02631 156.1
[M]+ 261.05109 149.8
[M]- 261.05219 149.8
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