CID 3077910

Brn 4846043

Structural Information

Molecular Formula
C16H13N3O2S
SMILES
C1C2=C(C=CS2)N3C=CC=C3C(N1)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O2S/c20-19(21)12-5-3-11(4-6-12)16-14-2-1-8-18(14)13-7-9-22-15(13)10-17-16/h1-9,16-17H,10H2
InChIKey
GVZUZLRQDWBKEQ-UHFFFAOYSA-N
Compound name
9-(4-nitrophenyl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07285 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08013 174.5
[M+Na]+ 334.06207 182.0
[M-H]- 310.06557 181.9
[M+NH4]+ 329.10667 190.2
[M+K]+ 350.03601 176.2
[M+H-H2O]+ 294.07011 172.0
[M+HCOO]- 356.07105 190.9
[M+CH3COO]- 370.08670 196.1
[M+Na-2H]- 332.04752 177.7
[M]+ 311.07230 171.6
[M]- 311.07340 171.6
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.