CID 988666

42076-12-0

Structural Information

Molecular Formula
C18H20N2O2S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C18H20N2O2S2/c1-2-22-17(21)15-13-10-6-7-11-14(13)24-16(15)20-18(23)19-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,19,20,23)
InChIKey
LLGKQAVFOOLYNJ-UHFFFAOYSA-N
Compound name
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

360.09662 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10390 181.0
[M+Na]+ 383.08584 185.7
[M-H]- 359.08934 187.1
[M+NH4]+ 378.13044 196.4
[M+K]+ 399.05978 179.8
[M+H-H2O]+ 343.09388 174.4
[M+HCOO]- 405.09482 191.9
[M+CH3COO]- 419.11047 214.4
[M+Na-2H]- 381.07129 180.5
[M]+ 360.09607 181.5
[M]- 360.09717 181.5
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