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

0
Patents

314.08374 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.091016 167.1
[M+Na]+ 337.072958 175.3
[M-H]- 313.076464 171.5
[M+NH4]+ 332.117563 182.3
[M+K]+ 353.046898 165.7
[M+H-H2O]+ 297.081000 164.1
[M+HCOO]- 359.081941 181.8
[M+CH3COO]- 373.097591 195.2
[M+Na-2H]- 335.058406 171.3
[M]+ 314.08319142 166.1
[M]- 314.08428858 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