CID 4961800

2173996-89-7

Structural Information

Molecular Formula
C13H17N3
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)CNC
InChI
InChI=1S/C13H17N3/c1-10-13(9-14-3)11(2)16(15-10)12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
InChIKey
UDAJIVJBHSXIDI-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

215.14224 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.149516 149.2
[M+Na]+ 238.131458 158.3
[M-H]- 214.134964 154.0
[M+NH4]+ 233.176063 167.3
[M+K]+ 254.105398 154.4
[M+H-H2O]+ 198.139500 140.9
[M+HCOO]- 260.140441 173.2
[M+CH3COO]- 274.156091 192.5
[M+Na-2H]- 236.116906 153.6
[M]+ 215.14169142 150.3
[M]- 215.14278858 150.3
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