CID 67170102

1297537-37-1

Structural Information

Molecular Formula
C10H6ClN3
SMILES
C1=CC(=C(C=C1C2=CC=NN2)Cl)C#N
InChI
InChI=1S/C10H6ClN3/c11-9-5-7(1-2-8(9)6-12)10-3-4-13-14-10/h1-5H,(H,13,14)
InChIKey
BCINLNFBTLIGBU-UHFFFAOYSA-N
Compound name
2-chloro-4-(1H-pyrazol-5-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

203.02502 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03230 143.3
[M+Na]+ 226.01424 155.4
[M-H]- 202.01774 144.8
[M+NH4]+ 221.05884 159.4
[M+K]+ 241.98818 148.3
[M+H-H2O]+ 186.02228 129.0
[M+HCOO]- 248.02322 157.4
[M+CH3COO]- 262.03887 154.5
[M+Na-2H]- 223.99969 147.6
[M]+ 203.02447 138.0
[M]- 203.02557 138.0
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