CID 3071483

5,6-dihydro-6-(3-chlorophenyl)-3-methyl-4h-pyrrolo(1,2-a)thieno(3,2-f)(1,4)diazepine

Structural Information

Molecular Formula
C17H15ClN2S
SMILES
CC1=CSC2=C1CNC(C3=CC=CN32)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C17H15ClN2S/c1-11-10-21-17-14(11)9-19-16(15-6-3-7-20(15)17)12-4-2-5-13(18)8-12/h2-8,10,16,19H,9H2,1H3
InChIKey
JXRONPAEGKGIJW-UHFFFAOYSA-N
Compound name
9-(3-chlorophenyl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06445 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07173 174.3
[M+Na]+ 337.05367 186.4
[M-H]- 313.05717 181.6
[M+NH4]+ 332.09827 192.6
[M+K]+ 353.02761 181.9
[M+H-H2O]+ 297.06171 168.3
[M+HCOO]- 359.06265 185.5
[M+CH3COO]- 373.07830 185.9
[M+Na-2H]- 335.03912 173.6
[M]+ 314.06390 175.9
[M]- 314.06500 175.9
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.