CID 11717831

Bay 60-6583

Structural Information

Molecular Formula
C19H17N5O2S
SMILES
C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N
InChI
InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
InChIKey
ZTYHZMAZUWOXNC-UHFFFAOYSA-N
Compound name
2-[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

65
References

180
Patents

379.1103 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.11758 187.6
[M+Na]+ 402.09952 203.8
[M-H]- 378.10302 195.4
[M+NH4]+ 397.14412 193.8
[M+K]+ 418.07346 193.9
[M+H-H2O]+ 362.10756 175.4
[M+HCOO]- 424.10850 198.1
[M+CH3COO]- 438.12415 241.5
[M+Na-2H]- 400.08497 187.1
[M]+ 379.10975 184.8
[M]- 379.11085 184.8
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