CID 3071485

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

Structural Information

Molecular Formula
C17H15N3O2S
SMILES
CC1=CSC2=C1CNC(C3=CC=CN32)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O2S/c1-11-10-23-17-14(11)9-18-16(15-3-2-8-19(15)17)12-4-6-13(7-5-12)20(21)22/h2-8,10,16,18H,9H2,1H3
InChIKey
HUBOFMDWGOFJNG-UHFFFAOYSA-N
Compound name
5-methyl-9-(4-nitrophenyl)-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

325.0885 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09578 175.6
[M+Na]+ 348.07772 187.5
[M+NH4]+ 343.12232 183.5
[M+K]+ 364.05166 185.2
[M-H]- 324.08122 180.0
[M+Na-2H]- 346.06317 180.5
[M]+ 325.08795 178.9
[M]- 325.08905 178.9
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.