CID 4067819

325700-55-8

Structural Information

Molecular Formula
C14H17N5OS2
SMILES
C=CCNC(=S)NNC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1
InChI
InChI=1S/C14H17N5OS2/c1-2-7-15-14(21)19-18-13-16-11(20)10-8-5-3-4-6-9(8)22-12(10)17-13/h2H,1,3-7H2,(H2,15,19,21)(H2,16,17,18,20)
InChIKey
BKHVTJYQJDAFQX-UHFFFAOYSA-N
Compound name
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08746 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09474 166.5
[M+Na]+ 358.07668 174.3
[M-H]- 334.08018 167.3
[M+NH4]+ 353.12128 181.1
[M+K]+ 374.05062 166.4
[M+H-H2O]+ 318.08472 160.4
[M+HCOO]- 380.08566 176.6
[M+CH3COO]- 394.10131 175.6
[M+Na-2H]- 356.06213 170.6
[M]+ 335.08691 166.1
[M]- 335.08801 166.1
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.