CID 5484182

1,3-propanediol, 2-((2-amino-4-nitrophenyl)amino)-2-(hydroxymethyl)-

Structural Information

Molecular Formula
C10H15N3O5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N)NC(CO)(CO)CO
InChI
InChI=1S/C10H15N3O5/c11-8-3-7(13(17)18)1-2-9(8)12-10(4-14,5-15)6-16/h1-3,12,14-16H,4-6,11H2
InChIKey
PQJDXVDLMFCBQD-UHFFFAOYSA-N
Compound name
2-(2-amino-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

863
Patents

257.10117 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10845 150.2
[M+Na]+ 280.09039 154.5
[M-H]- 256.09389 149.5
[M+NH4]+ 275.13499 163.3
[M+K]+ 296.06433 147.8
[M+H-H2O]+ 240.09843 148.6
[M+HCOO]- 302.09937 171.5
[M+CH3COO]- 316.11502 186.1
[M+Na-2H]- 278.07584 157.7
[M]+ 257.10062 145.6
[M]- 257.10172 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe