CID 3060337

Brn 5123418

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CC1=C(SC(=C1C(=O)OCCN(C)C)NC(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C18H22N2O3S/c1-12-13(2)24-17(15(12)18(22)23-11-10-20(3)4)19-16(21)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3,(H,19,21)
InChIKey
SKMPOFHMRPBYFQ-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-benzamido-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1351 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 184.0
[M+Na]+ 369.12432 189.7
[M-H]- 345.12782 192.4
[M+NH4]+ 364.16892 199.8
[M+K]+ 385.09826 187.2
[M+H-H2O]+ 329.13236 176.1
[M+HCOO]- 391.13330 204.0
[M+CH3COO]- 405.14895 219.1
[M+Na-2H]- 367.10977 181.1
[M]+ 346.13455 190.1
[M]- 346.13565 190.1
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.