CID 50322

Vufb-10541

Structural Information

Molecular Formula
C15H14ClNS
SMILES
CNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C15H14ClNS/c1-17-13-8-10-4-2-3-5-14(10)18-15-7-6-11(16)9-12(13)15/h2-7,9,13,17H,8H2,1H3
InChIKey
GELLOIGXEMYIOR-UHFFFAOYSA-N
Compound name
3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.05356 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06084 157.9
[M+Na]+ 298.04278 166.4
[M-H]- 274.04628 164.2
[M+NH4]+ 293.08738 176.8
[M+K]+ 314.01672 164.4
[M+H-H2O]+ 258.05082 153.8
[M+HCOO]- 320.05176 170.0
[M+CH3COO]- 334.06741 169.6
[M+Na-2H]- 296.02823 163.0
[M]+ 275.05301 157.7
[M]- 275.05411 157.7
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

No patent data available for this compound.