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 179.3
[M+Na]+ 348.07772 187.1
[M-H]- 324.08122 186.8
[M+NH4]+ 343.12232 194.8
[M+K]+ 364.05166 181.2
[M+H-H2O]+ 308.08576 176.9
[M+HCOO]- 370.08670 195.3
[M+CH3COO]- 384.10235 199.8
[M+Na-2H]- 346.06317 181.4
[M]+ 325.08795 177.1
[M]- 325.08905 177.1
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.