CID 3046683

Dibenz(b,f)imidazo(1,2-d)(1,4)thiazepine, 3-methyl-, hydrochloride

Structural Information

Molecular Formula
C16H12N2S
SMILES
CC1=CN=C2N1C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C16H12N2S/c1-11-10-17-16-12-6-2-4-8-14(12)19-15-9-5-3-7-13(15)18(11)16/h2-10H,1H3
InChIKey
NEWAWKCZJNFLQS-UHFFFAOYSA-N
Compound name
3-methyl-13-thia-2,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0721 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07938 159.8
[M+Na]+ 287.06132 170.7
[M-H]- 263.06482 165.8
[M+NH4]+ 282.10592 178.8
[M+K]+ 303.03526 167.9
[M+H-H2O]+ 247.06936 154.1
[M+HCOO]- 309.07030 174.7
[M+CH3COO]- 323.08595 172.0
[M+Na-2H]- 285.04677 164.8
[M]+ 264.07155 160.9
[M]- 264.07265 160.9
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.