CID 385302

Nsc676414

Structural Information

Molecular Formula
C12H17N3O3
SMILES
C1CCC(C1)(CNC2=C(C=CC=N2)[N+](=O)[O-])CO
InChI
InChI=1S/C12H17N3O3/c16-9-12(5-1-2-6-12)8-14-11-10(15(17)18)4-3-7-13-11/h3-4,7,16H,1-2,5-6,8-9H2,(H,13,14)
InChIKey
FPZJUBSERKQFLU-UHFFFAOYSA-N
Compound name
[1-[[(3-nitropyridin-2-yl)amino]methyl]cyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.127 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 153.8
[M+Na]+ 274.11622 157.9
[M-H]- 250.11972 157.4
[M+NH4]+ 269.16082 170.9
[M+K]+ 290.09016 151.1
[M+H-H2O]+ 234.12426 151.0
[M+HCOO]- 296.12520 176.3
[M+CH3COO]- 310.14085 185.4
[M+Na-2H]- 272.10167 160.8
[M]+ 251.12645 148.8
[M]- 251.12755 148.8
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

No patent data available for this compound.