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 155.1
[M+Na]+ 279.05627 163.7
[M-H]- 255.05977 160.5
[M+NH4]+ 274.10087 172.4
[M+K]+ 295.03021 163.1
[M+H-H2O]+ 239.06431 149.6
[M+HCOO]- 301.06525 170.2
[M+CH3COO]- 315.08090 166.8
[M+Na-2H]- 277.04172 159.6
[M]+ 256.06650 153.3
[M]- 256.06760 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.