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]+ 194.047956 137.0
[M+Na]+ 216.029898 148.4
[M-H]- 192.033404 137.5
[M+NH4]+ 211.074503 153.7
[M+K]+ 232.003838 142.2
[M+H-H2O]+ 176.037940 123.6
[M+HCOO]- 238.038881 148.4
[M+CH3COO]- 252.054531 148.1
[M+Na-2H]- 214.015346 144.0
[M]+ 193.04013142 131.2
[M]- 193.04122858 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