CID 741244

Acetic acid, cyano(1-(cyanomethyl)-2-pyrrolidinylidene)-, ethyl ester

Structural Information

Molecular Formula
C11H13N3O2
SMILES
CCOC(=O)/C(=C/1\CCCN1CC#N)/C#N
InChI
InChI=1S/C11H13N3O2/c1-2-16-11(15)9(8-13)10-4-3-6-14(10)7-5-12/h2-4,6-7H2,1H3/b10-9+
InChIKey
BEPRCPNQULUTEM-MDZDMXLPSA-N
Compound name
ethyl (2E)-2-cyano-2-[1-(cyanomethyl)pyrrolidin-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.108046 157.1
[M+Na]+ 242.089988 165.0
[M-H]- 218.093494 159.0
[M+NH4]+ 237.134593 169.1
[M+K]+ 258.063928 162.1
[M+H-H2O]+ 202.098030 140.8
[M+HCOO]- 264.098971 166.9
[M+CH3COO]- 278.114621 217.9
[M+Na-2H]- 240.075436 156.0
[M]+ 219.10022142 148.4
[M]- 219.10131858 148.4
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

No patent data available for this compound.