CID 15955490

Schembl6815239

Structural Information

Molecular Formula
C21H21N3O2S2
SMILES
CC(C1=CSC=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3OC
InChI
InChI=1S/C21H21N3O2S2/c1-14(15-11-12-28-13-15)22-21(27)24-17-9-7-16(8-10-17)23-20(25)18-5-3-4-6-19(18)26-2/h3-14H,1-2H3,(H,23,25)(H2,22,24,27)
InChIKey
DJVXQOSLQBMQBY-UHFFFAOYSA-N
Compound name
2-methoxy-N-[4-(1-thiophen-3-ylethylcarbamothioylamino)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

411.1075 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11478 195.7
[M+Na]+ 434.09672 199.7
[M-H]- 410.10022 204.5
[M+NH4]+ 429.14132 207.3
[M+K]+ 450.07066 193.2
[M+H-H2O]+ 394.10476 187.2
[M+HCOO]- 456.10570 209.8
[M+CH3COO]- 470.12135 226.6
[M+Na-2H]- 432.08217 194.5
[M]+ 411.10695 197.0
[M]- 411.10805 197.0
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

patents stripe