CID 3057257

7-(4-nitrobenzyl)-5,6,7,8-tetrahydroimidazo(2',1':2,3)thiazolo(5,4-c)pyridine

Structural Information

Molecular Formula
C15H14N4O2S
SMILES
C1CNC(C2=C1C3=CC=NN3S2)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C15H14N4O2S/c20-19(21)11-3-1-10(2-4-11)9-13-15-12(5-7-16-13)14-6-8-17-18(14)22-15/h1-4,6,8,13,16H,5,7,9H2
InChIKey
YPRTUGSCDPXXFC-UHFFFAOYSA-N
Compound name
9-[(4-nitrophenyl)methyl]-7-thia-5,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

314.08374 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.09102 167.1
[M+Na]+ 337.07296 175.3
[M-H]- 313.07646 171.5
[M+NH4]+ 332.11756 182.3
[M+K]+ 353.04690 165.7
[M+H-H2O]+ 297.08100 164.1
[M+HCOO]- 359.08194 181.8
[M+CH3COO]- 373.09759 195.2
[M+Na-2H]- 335.05841 171.3
[M]+ 314.08319 166.1
[M]- 314.08429 166.1
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

patents stripe