CID 44237094

Kh-cb19

Structural Information

Molecular Formula
C15H13Cl2N3O2
SMILES
CCOC(=O)C1=C(C2=C(N1C)C(=C(C=C2)Cl)Cl)/C(=C\N)/C#N
InChI
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChIKey
CXJCGSPAPOTTSF-VURMDHGXSA-N
Compound name
ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methylindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

44
Patents

337.03848 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04576 180.0
[M+Na]+ 360.02770 193.5
[M-H]- 336.03120 182.3
[M+NH4]+ 355.07230 195.0
[M+K]+ 376.00164 185.4
[M+H-H2O]+ 320.03574 168.3
[M+HCOO]- 382.03668 190.0
[M+CH3COO]- 396.05233 220.3
[M+Na-2H]- 358.01315 178.4
[M]+ 337.03793 180.8
[M]- 337.03903 180.8
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