CID 70800

3,5-dimethyl-1-phenylpyrazole

Structural Information

Molecular Formula
C11H12N2
SMILES
CC1=CC(=NN1C2=CC=CC=C2)C
InChI
InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
ULPMPUPEFBDQQA-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

653
Patents

172.10005 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.10733 135.8
[M+Na]+ 195.08927 145.7
[M-H]- 171.09277 140.5
[M+NH4]+ 190.13387 155.6
[M+K]+ 211.06321 142.5
[M+H-H2O]+ 155.09731 128.1
[M+HCOO]- 217.09825 159.4
[M+CH3COO]- 231.11390 149.9
[M+Na-2H]- 193.07472 141.5
[M]+ 172.09950 136.4
[M]- 172.10060 136.4
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