CID 135543624

333962-91-7

Structural Information

Molecular Formula
C17H12N6OS
SMILES
C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=NC=CN3)N)C#N)O
InChI
InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
InChIKey
OFHKDLYFKPBXER-UHFFFAOYSA-N
Compound name
2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

65
Patents

348.0793 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08658 189.4
[M+Na]+ 371.06852 199.5
[M-H]- 347.07202 190.5
[M+NH4]+ 366.11312 195.0
[M+K]+ 387.04246 192.7
[M+H-H2O]+ 331.07656 171.2
[M+HCOO]- 393.07750 194.4
[M+CH3COO]- 407.09315 193.2
[M+Na-2H]- 369.05397 186.0
[M]+ 348.07875 180.2
[M]- 348.07985 180.2
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