CID 71226339

2-ethoxyethyl (2z)-2-cyano-2-[3-[(3-methoxypropyl)amino]-2-cyclohexen-1-ylidene]acetate

Structural Information

Molecular Formula
C17H26N2O4
SMILES
CCOCCOC(=O)/C(=C\1/CCCC(=C1)NCCCOC)/C#N
InChI
InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3/b16-14-
InChIKey
NPNDSRGIZUPLNP-PEZBUJJGSA-N
Compound name
2-ethoxyethyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

322.18927 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.196546 175.2
[M+Na]+ 345.178488 179.7
[M-H]- 321.181994 176.8
[M+NH4]+ 340.223093 187.4
[M+K]+ 361.152428 177.2
[M+H-H2O]+ 305.186530 161.3
[M+HCOO]- 367.187471 191.4
[M+CH3COO]- 381.203121 219.5
[M+Na-2H]- 343.163936 174.9
[M]+ 322.18872142 172.4
[M]- 322.18981858 172.4
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