CID 134882

85073-83-2

Structural Information

Molecular Formula
C14H12N4
SMILES
C1CC2=C(C1)N=CN=C2NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C14H12N4/c15-8-10-4-6-11(7-5-10)18-14-12-2-1-3-13(12)16-9-17-14/h4-7,9H,1-3H2,(H,16,17,18)
InChIKey
ODPUPNQUEWDGSZ-UHFFFAOYSA-N
Compound name
4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

236.1062 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.113476 154.1
[M+Na]+ 259.095418 164.1
[M-H]- 235.098924 156.9
[M+NH4]+ 254.140023 169.2
[M+K]+ 275.069358 156.8
[M+H-H2O]+ 219.103460 138.3
[M+HCOO]- 281.104401 172.0
[M+CH3COO]- 295.120051 164.2
[M+Na-2H]- 257.080866 159.5
[M]+ 236.10565142 147.0
[M]- 236.10674858 147.0
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