CID 6450717

Cinnamic acid, (4-dimethylamino)thio-, o-ethyl ester

Structural Information

Molecular Formula
C13H17NOS
SMILES
CCOC(=S)/C=C/C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C13H17NOS/c1-4-15-13(16)10-7-11-5-8-12(9-6-11)14(2)3/h5-10H,4H2,1-3H3/b10-7+
InChIKey
MBVYEVUWAIDSEL-JXMROGBWSA-N
Compound name
O-ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.10309 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11037 154.0
[M+Na]+ 258.09231 160.4
[M-H]- 234.09581 158.9
[M+NH4]+ 253.13691 172.9
[M+K]+ 274.06625 157.6
[M+H-H2O]+ 218.10035 147.2
[M+HCOO]- 280.10129 172.9
[M+CH3COO]- 294.11694 196.4
[M+Na-2H]- 256.07776 154.6
[M]+ 235.10254 157.6
[M]- 235.10364 157.6
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

No patent data available for this compound.