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

16
Patents

155.02502 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.03230 126.4
[M+Na]+ 178.01424 139.5
[M-H]- 154.01774 127.4
[M+NH4]+ 173.05884 145.7
[M+K]+ 193.98818 136.1
[M+H-H2O]+ 138.02228 113.6
[M+HCOO]- 200.02322 141.9
[M+CH3COO]- 214.03887 189.0
[M+Na-2H]- 175.99969 130.9
[M]+ 155.02447 124.1
[M]- 155.02557 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