CID 120035

28749-00-0

Structural Information

Molecular Formula
C12H12N2
SMILES
C1CC2=C(C1)NN=C2C3=CC=CC=C3
InChI
InChI=1S/C12H12N2/c1-2-5-9(6-3-1)12-10-7-4-8-11(10)13-14-12/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKey
VHFKRPJDQQZAOP-UHFFFAOYSA-N
Compound name
3-phenyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

11
Patents

184.10005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.107326 139.4
[M+Na]+ 207.089268 147.8
[M-H]- 183.092774 143.3
[M+NH4]+ 202.133873 160.3
[M+K]+ 223.063208 143.3
[M+H-H2O]+ 167.097310 132.0
[M+HCOO]- 229.098251 160.5
[M+CH3COO]- 243.113901 152.4
[M+Na-2H]- 205.074716 143.8
[M]+ 184.09950142 136.5
[M]- 184.10059858 136.5
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