CID 24846808

Brn 4585888

Structural Information

Molecular Formula
C18H13N3O5S
SMILES
COC1=C(C(=C(C=C1)/C=C/2\C(=O)N3C4=CC=CC=C4N=C3S2)[N+](=O)[O-])OC
InChI
InChI=1S/C18H13N3O5S/c1-25-13-8-7-10(15(21(23)24)16(13)26-2)9-14-17(22)20-12-6-4-3-5-11(12)19-18(20)27-14/h3-9H,1-2H3/b14-9+
InChIKey
KTKQNLLSMLKBRU-NTEUORMPSA-N
Compound name
(2E)-2-[(3,4-dimethoxy-2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0576 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.06488 188.4
[M+Na]+ 406.04682 200.2
[M-H]- 382.05032 197.2
[M+NH4]+ 401.09142 203.1
[M+K]+ 422.02076 191.0
[M+H-H2O]+ 366.05486 185.6
[M+HCOO]- 428.05580 209.1
[M+CH3COO]- 442.07145 210.3
[M+Na-2H]- 404.03227 192.6
[M]+ 383.05705 197.0
[M]- 383.05815 197.0
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.