CID 24229759

3,5-dimethyl-1-(4-isocyanatophenyl)-1h-pyrazole

Structural Information

Molecular Formula
C12H11N3O
SMILES
CC1=CC(=NN1C2=CC=C(C=C2)N=C=O)C
InChI
InChI=1S/C12H11N3O/c1-9-7-10(2)15(14-9)12-5-3-11(4-6-12)13-8-16/h3-7H,1-2H3
InChIKey
UMLKVWYKGPVEGG-UHFFFAOYSA-N
Compound name
1-(4-isocyanatophenyl)-3,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.09021 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.097486 145.5
[M+Na]+ 236.079428 155.9
[M-H]- 212.082934 151.9
[M+NH4]+ 231.124033 164.1
[M+K]+ 252.053368 152.5
[M+H-H2O]+ 196.087470 137.1
[M+HCOO]- 258.088411 171.9
[M+CH3COO]- 272.104061 191.8
[M+Na-2H]- 234.064876 150.8
[M]+ 213.08966142 148.0
[M]- 213.09075858 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.