CID 85761029

3-chloro-5,6,7,8-tetrahydrocinnoline-4-carbonitrile

Structural Information

Molecular Formula
C9H8ClN3
SMILES
C1CCC2=C(C1)C(=C(N=N2)Cl)C#N
InChI
InChI=1S/C9H8ClN3/c10-9-7(5-11)6-3-1-2-4-8(6)12-13-9/h1-4H2
InChIKey
YHRUVIJHAZRXCJ-UHFFFAOYSA-N
Compound name
3-chloro-5,6,7,8-tetrahydrocinnoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

193.04068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04796 137.0
[M+Na]+ 216.02990 148.4
[M-H]- 192.03340 137.5
[M+NH4]+ 211.07450 153.7
[M+K]+ 232.00384 142.2
[M+H-H2O]+ 176.03794 123.6
[M+HCOO]- 238.03888 148.4
[M+CH3COO]- 252.05453 148.1
[M+Na-2H]- 214.01535 144.0
[M]+ 193.04013 131.2
[M]- 193.04123 131.2
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