CID 13907759

Hc red no. 15

Structural Information

Molecular Formula
C9H13N3O3
SMILES
C1=CC(=C(C=C1N)[N+](=O)[O-])NCCCO
InChI
InChI=1S/C9H13N3O3/c10-7-2-3-8(11-4-1-5-13)9(6-7)12(14)15/h2-3,6,11,13H,1,4-5,10H2
InChIKey
ODCIHABKDKKXEG-UHFFFAOYSA-N
Compound name
3-(4-amino-2-nitroanilino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

211.09569 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.10297 141.8
[M+Na]+ 234.08491 147.5
[M-H]- 210.08841 143.8
[M+NH4]+ 229.12951 158.3
[M+K]+ 250.05885 141.0
[M+H-H2O]+ 194.09295 139.9
[M+HCOO]- 256.09389 167.6
[M+CH3COO]- 270.10954 183.2
[M+Na-2H]- 232.07036 148.9
[M]+ 211.09514 138.4
[M]- 211.09624 138.4
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