CID 14950939

26723-60-4

Structural Information

Molecular Formula
C14H12ClNO3S
SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)O
InChI
InChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3
InChIKey
KBRSJPHSCOAFDR-UHFFFAOYSA-N
Compound name
3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

299
Patents

309.02264 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02992 160.2
[M+Na]+ 332.01186 173.7
[M+NH4]+ 327.05646 169.6
[M+K]+ 347.98580 164.4
[M-H]- 308.01536 162.3
[M+Na-2H]- 329.99731 166.9
[M]+ 309.02209 163.7
[M]- 309.02319 163.7
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