CID 6235497

101130-32-9

Structural Information

Molecular Formula
C18H15ClN2S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N=C3Cl)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C18H15ClN2S/c19-17-16-13-8-4-5-9-14(13)22-18(16)21-15(20-17)11-10-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2/b11-10+
InChIKey
SKYDOBRKNVJEAO-ZHACJKMWSA-N
Compound name
4-chloro-2-[(E)-2-phenylethenyl]-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

326.06445 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07173 173.7
[M+Na]+ 349.05367 185.0
[M-H]- 325.05717 179.6
[M+NH4]+ 344.09827 190.8
[M+K]+ 365.02761 176.4
[M+H-H2O]+ 309.06171 165.9
[M+HCOO]- 371.06265 183.9
[M+CH3COO]- 385.07830 184.9
[M+Na-2H]- 347.03912 176.1
[M]+ 326.06390 177.1
[M]- 326.06500 177.1
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.