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

7
Patents

267.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.108046 170.9
[M+Na]+ 290.089988 179.5
[M-H]- 266.093494 171.9
[M+NH4]+ 285.134593 180.6
[M+K]+ 306.063928 173.0
[M+H-H2O]+ 250.098030 155.0
[M+HCOO]- 312.098971 178.1
[M+CH3COO]- 326.114621 223.5
[M+Na-2H]- 288.075436 170.5
[M]+ 267.10022142 160.6
[M]- 267.10131858 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