CID 164116

105365-76-2

Structural Information

Molecular Formula
C14H12N4O
SMILES
C1CC2=C(C1O)N=CN=C2NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C14H12N4O/c15-7-9-1-3-10(4-2-9)18-14-11-5-6-12(19)13(11)16-8-17-14/h1-4,8,12,19H,5-6H2,(H,16,17,18)
InChIKey
YKTSVZRWKHWINV-UHFFFAOYSA-N
Compound name
4-[(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

23
Patents

252.1011 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.108376 158.0
[M+Na]+ 275.090318 168.3
[M-H]- 251.093824 160.0
[M+NH4]+ 270.134923 172.1
[M+K]+ 291.064258 161.0
[M+H-H2O]+ 235.098360 142.7
[M+HCOO]- 297.099301 174.7
[M+CH3COO]- 311.114951 167.6
[M+Na-2H]- 273.075766 162.4
[M]+ 252.10055142 150.9
[M]- 252.10164858 150.9
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