CID 986430

300828-40-4

Structural Information

Molecular Formula
C19H19FN2O3S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H19FN2O3S2/c1-2-25-18(24)15-13-5-3-4-6-14(13)27-17(15)22-19(26)21-16(23)11-7-9-12(20)10-8-11/h7-10H,2-6H2,1H3,(H2,21,22,23,26)
InChIKey
JMUCAIZQGCOGMM-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.08212 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08940 190.9
[M+Na]+ 429.07134 195.3
[M-H]- 405.07484 195.6
[M+NH4]+ 424.11594 204.3
[M+K]+ 445.04528 189.6
[M+H-H2O]+ 389.07938 183.4
[M+HCOO]- 451.08032 199.6
[M+CH3COO]- 465.09597 222.8
[M+Na-2H]- 427.05679 188.3
[M]+ 406.08157 191.2
[M]- 406.08267 191.2
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.