CID 3077836

Brn 4334115

Structural Information

Molecular Formula
C19H21N3OS2
SMILES
CCC(=O)NN1C(C2=C(NC1=S)SC3=C2CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C19H21N3OS2/c1-2-15(23)21-22-17(12-8-4-3-5-9-12)16-13-10-6-7-11-14(13)25-18(16)20-19(22)24/h3-5,8-9,17H,2,6-7,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKey
SESCVQOHBQDMTO-UHFFFAOYSA-N
Compound name
N-(4-phenyl-2-sulfanylidene-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1126 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11988 180.9
[M+Na]+ 394.10182 187.3
[M-H]- 370.10532 183.8
[M+NH4]+ 389.14642 194.3
[M+K]+ 410.07576 179.5
[M+H-H2O]+ 354.10986 174.5
[M+HCOO]- 416.11080 184.8
[M+CH3COO]- 430.12645 188.7
[M+Na-2H]- 392.08727 179.7
[M]+ 371.11205 178.3
[M]- 371.11315 178.3
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.