CID 6455405

363138-44-7

Structural Information

Molecular Formula
C14H13ClN2O2S
SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)N
InChI
InChI=1S/C14H13ClN2O2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,16H2,1H3
InChIKey
IGSJOGMOHGCKOZ-UHFFFAOYSA-N
Compound name
3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

308.03864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04592 164.1
[M+Na]+ 331.02786 175.6
[M-H]- 307.03136 169.7
[M+NH4]+ 326.07246 182.4
[M+K]+ 347.00180 174.0
[M+H-H2O]+ 291.03590 158.8
[M+HCOO]- 353.03684 175.2
[M+CH3COO]- 367.05249 175.9
[M+Na-2H]- 329.01331 168.9
[M]+ 308.03809 165.5
[M]- 308.03919 165.5
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

patents stripe