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]+ 214.09749 145.5
[M+Na]+ 236.07943 155.9
[M-H]- 212.08293 151.9
[M+NH4]+ 231.12403 164.1
[M+K]+ 252.05337 152.5
[M+H-H2O]+ 196.08747 137.1
[M+HCOO]- 258.08841 171.9
[M+CH3COO]- 272.10406 191.8
[M+Na-2H]- 234.06488 150.8
[M]+ 213.08966 148.0
[M]- 213.09076 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.