CID 43627765

1155055-78-9

Structural Information

Molecular Formula
C14H11ClN2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N=C3Cl)C4=CSC=C4
InChI
InChI=1S/C14H11ClN2S2/c15-12-11-9-3-1-2-4-10(9)19-14(11)17-13(16-12)8-5-6-18-7-8/h5-7H,1-4H2
InChIKey
NTQDLGSYJCGYCE-UHFFFAOYSA-N
Compound name
4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.00522 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.01250 164.6
[M+Na]+ 328.99444 178.4
[M-H]- 304.99794 171.9
[M+NH4]+ 324.03904 185.4
[M+K]+ 344.96838 171.7
[M+H-H2O]+ 289.00248 160.2
[M+HCOO]- 351.00342 172.3
[M+CH3COO]- 365.01907 177.4
[M+Na-2H]- 326.97989 164.7
[M]+ 306.00467 170.3
[M]- 306.00577 170.3
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.