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]+ 257.074326 155.1
[M+Na]+ 279.056268 163.7
[M-H]- 255.059774 160.5
[M+NH4]+ 274.100873 172.4
[M+K]+ 295.030208 163.1
[M+H-H2O]+ 239.064310 149.6
[M+HCOO]- 301.065251 170.2
[M+CH3COO]- 315.080901 166.8
[M+Na-2H]- 277.041716 159.6
[M]+ 256.06650142 153.3
[M]- 256.06759858 153.3
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.