CID 1550166

(2e)-2-cyano-3-(4-(dimethylamino)phenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C12H12N2O2/c1-14(2)11-5-3-9(4-6-11)7-10(8-13)12(15)16/h3-7H,1-2H3,(H,15,16)/b10-7+
InChIKey
CXZXLLVNQYUMAW-JXMROGBWSA-N
Compound name
(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

44
Patents

216.08987 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 152.9
[M+Na]+ 239.07909 160.8
[M-H]- 215.08259 155.9
[M+NH4]+ 234.12369 168.9
[M+K]+ 255.05303 158.5
[M+H-H2O]+ 199.08713 139.9
[M+HCOO]- 261.08807 171.6
[M+CH3COO]- 275.10372 203.0
[M+Na-2H]- 237.06454 154.7
[M]+ 216.08932 147.6
[M]- 216.09042 147.6
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