CID 3071481

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

Structural Information

Molecular Formula
C17H16N2S
SMILES
CC1=CSC2=C1CNC(C3=CC=CN32)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2S/c1-12-11-20-17-14(12)10-18-16(13-6-3-2-4-7-13)15-8-5-9-19(15)17/h2-9,11,16,18H,10H2,1H3
InChIKey
TYNBIJAMDQFXTM-UHFFFAOYSA-N
Compound name
5-methyl-9-phenyl-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

280.10342 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11070 167.3
[M+Na]+ 303.09264 177.3
[M-H]- 279.09614 174.6
[M+NH4]+ 298.13724 185.8
[M+K]+ 319.06658 173.9
[M+H-H2O]+ 263.10068 161.5
[M+HCOO]- 325.10162 182.8
[M+CH3COO]- 339.11727 179.0
[M+Na-2H]- 301.07809 167.7
[M]+ 280.10287 166.8
[M]- 280.10397 166.8
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.