CID 818484

400877-11-4

Structural Information

Molecular Formula
C12H15N3
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)CN
InChI
InChI=1S/C12H15N3/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8,13H2,1-2H3
InChIKey
OBCGZRPPRQGJNF-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

201.1266 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.13388 145.1
[M+Na]+ 224.11582 154.7
[M-H]- 200.11932 149.6
[M+NH4]+ 219.16042 163.5
[M+K]+ 240.08976 150.6
[M+H-H2O]+ 184.12386 137.1
[M+HCOO]- 246.12480 168.9
[M+CH3COO]- 260.14045 188.8
[M+Na-2H]- 222.10127 149.0
[M]+ 201.12605 144.9
[M]- 201.12715 144.9
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