CID 14950939

3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide

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 161.9
[M+Na]+ 332.01186 173.6
[M-H]- 308.01536 166.8
[M+NH4]+ 327.05646 180.0
[M+K]+ 347.98580 172.1
[M+H-H2O]+ 292.01990 157.3
[M+HCOO]- 354.02084 171.6
[M+CH3COO]- 368.03649 173.8
[M+Na-2H]- 329.99731 167.0
[M]+ 309.02209 164.6
[M]- 309.02319 164.6
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