CID 11821059

Chembl160285

Structural Information

Molecular Formula
C16H16N6O2S
SMILES
CCOC(=O)NC1=NC(=C2C(=C1)N(C(=S)N2)/N=C/C3=CC=CC=C3)N
InChI
InChI=1S/C16H16N6O2S/c1-2-24-16(23)20-12-8-11-13(14(17)19-12)21-15(25)22(11)18-9-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,21,25)(H3,17,19,20,23)/b18-9+
InChIKey
ORLSBLOFKSDTGS-GIJQJNRQSA-N
Compound name
ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-sulfanylidene-3H-imidazo[4,5-c]pyridin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

356.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11281 180.4
[M+Na]+ 379.09475 190.3
[M-H]- 355.09825 185.1
[M+NH4]+ 374.13935 192.0
[M+K]+ 395.06869 183.4
[M+H-H2O]+ 339.10279 171.4
[M+HCOO]- 401.10373 199.5
[M+CH3COO]- 415.11938 190.6
[M+Na-2H]- 377.08020 183.8
[M]+ 356.10498 183.6
[M]- 356.10608 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe