CID 6857969

Vufb-12396

Structural Information

Molecular Formula
C14H12ClNOS
SMILES
C1C(C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl)N
InChI
InChI=1S/C14H12ClNOS/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)18(13)17/h1-7,12H,8,16H2
InChIKey
ZQIXONVNYAVAFC-UHFFFAOYSA-N
Compound name
3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0328 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.040076 157.1
[M+Na]+ 300.022018 166.9
[M-H]- 276.025524 163.5
[M+NH4]+ 295.066623 175.9
[M+K]+ 315.995958 165.2
[M+H-H2O]+ 260.030060 153.3
[M+HCOO]- 322.031001 169.3
[M+CH3COO]- 336.046651 169.2
[M+Na-2H]- 298.007466 161.3
[M]+ 277.03225142 156.9
[M]- 277.03334858 156.9
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.