CID 23658854

950858-26-1

Structural Information

Molecular Formula
C14H12N2OS
SMILES
CN1C2=C(C=CC(=C2)N)SC3=CC=CC=C3C1=O
InChI
InChI=1S/C14H12N2OS/c1-16-11-8-9(15)6-7-13(11)18-12-5-3-2-4-10(12)14(16)17/h2-8H,15H2,1H3
InChIKey
BLBPXSIZTSBHJY-UHFFFAOYSA-N
Compound name
3-amino-5-methylbenzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.06705 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07433 154.4
[M+Na]+ 279.05627 166.7
[M+NH4]+ 274.10087 163.3
[M+K]+ 295.03021 158.8
[M-H]- 255.05977 158.1
[M+Na-2H]- 277.04172 160.3
[M]+ 256.06650 157.8
[M]- 256.06760 157.8
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.