CID 1474983

5-chloro-1,3-dimethyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C6H6ClN3
SMILES
CC1=NN(C(=C1C#N)Cl)C
InChI
InChI=1S/C6H6ClN3/c1-4-5(3-8)6(7)10(2)9-4/h1-2H3
InChIKey
BVSBKLHMMUZYKA-UHFFFAOYSA-N
Compound name
5-chloro-1,3-dimethylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

155.02502 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.032296 126.4
[M+Na]+ 178.014238 139.5
[M-H]- 154.017744 127.4
[M+NH4]+ 173.058843 145.7
[M+K]+ 193.988178 136.1
[M+H-H2O]+ 138.022280 113.6
[M+HCOO]- 200.023221 141.9
[M+CH3COO]- 214.038871 189.0
[M+Na-2H]- 175.999686 130.9
[M]+ 155.02447142 124.1
[M]- 155.02556858 124.1
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

patents stripe