CID 376280

Nsc656994

Structural Information

Molecular Formula
C18H17NS2
SMILES
CC1=C(SC2=CC=CC=C12)C3CCSC4=CC=CC=C4N3
InChI
InChI=1S/C18H17NS2/c1-12-13-6-2-4-8-16(13)21-18(12)15-10-11-20-17-9-5-3-7-14(17)19-15/h2-9,15,19H,10-11H2,1H3
InChIKey
JDYSYXHOCWYBBL-UHFFFAOYSA-N
Compound name
4-(3-methyl-1-benzothiophen-2-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.08023 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08751 173.5
[M+Na]+ 334.06945 181.6
[M-H]- 310.07295 180.3
[M+NH4]+ 329.11405 190.1
[M+K]+ 350.04339 178.0
[M+H-H2O]+ 294.07749 168.9
[M+HCOO]- 356.07843 182.5
[M+CH3COO]- 370.09408 183.5
[M+Na-2H]- 332.05490 173.8
[M]+ 311.07968 171.4
[M]- 311.08078 171.4
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.