CID 53399048

N-carboxymethyl-6-(2,2-dicyanovinyl)-1,2,3,4-tetrahydroquinoline

Structural Information

Molecular Formula
C15H13N3O2
SMILES
C1CC2=C(C=CC(=C2)C=C(C#N)C#N)N(C1)CC(=O)O
InChI
InChI=1S/C15H13N3O2/c16-8-12(9-17)6-11-3-4-14-13(7-11)2-1-5-18(14)10-15(19)20/h3-4,6-7H,1-2,5,10H2,(H,19,20)
InChIKey
LSKCTKMTYNICJW-UHFFFAOYSA-N
Compound name
2-[6-(2,2-dicyanoethenyl)-3,4-dihydro-2H-quinolin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

267.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 170.9
[M+Na]+ 290.08999 179.5
[M-H]- 266.09349 171.9
[M+NH4]+ 285.13459 180.6
[M+K]+ 306.06393 173.0
[M+H-H2O]+ 250.09803 155.0
[M+HCOO]- 312.09897 178.1
[M+CH3COO]- 326.11462 223.5
[M+Na-2H]- 288.07544 170.5
[M]+ 267.10022 160.6
[M]- 267.10132 160.6
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