CID 475106

(1r,2s)-2-[2-(6-chloro-5-nitropyrimidin-4-ylamino)cyclopent-4-enyl]ethanol

Structural Information

Molecular Formula
C11H13ClN4O3
SMILES
C1C=C[C@@H]([C@H]1NC2=C(C(=NC=N2)Cl)[N+](=O)[O-])CCO
InChI
InChI=1S/C11H13ClN4O3/c12-10-9(16(18)19)11(14-6-13-10)15-8-3-1-2-7(8)4-5-17/h1-2,6-8,17H,3-5H2,(H,13,14,15)/t7-,8+/m1/s1
InChIKey
UFCMZYJUBHTTLF-SFYZADRCSA-N
Compound name
2-[(1S,5S)-5-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopent-2-en-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06763 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07491 160.6
[M+Na]+ 307.05685 167.1
[M-H]- 283.06035 163.4
[M+NH4]+ 302.10145 174.3
[M+K]+ 323.03079 158.5
[M+H-H2O]+ 267.06489 157.3
[M+HCOO]- 329.06583 178.7
[M+CH3COO]- 343.08148 191.4
[M+Na-2H]- 305.04230 165.9
[M]+ 284.06708 159.4
[M]- 284.06818 159.4
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

No patent data available for this compound.