CID 137297825

2056122-65-5

Structural Information

Molecular Formula
C19H20N6OS
SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CS5)NC4=O)N
InChI
InChI=1S/C19H20N6OS/c1-24-5-7-25(8-6-24)11-2-3-12-14(10-11)22-18(21-12)15-16(20)17-13(4-9-27-17)23-19(15)26/h2-4,9-10H,5-8H2,1H3,(H,21,22)(H3,20,23,26)
InChIKey
QVLFEWNYZXVCHO-UHFFFAOYSA-N
Compound name
7-amino-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-thieno[3,2-b]pyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

380.14194 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14922 187.1
[M+Na]+ 403.13116 199.2
[M-H]- 379.13466 191.6
[M+NH4]+ 398.17576 197.4
[M+K]+ 419.10510 189.8
[M+H-H2O]+ 363.13920 179.0
[M+HCOO]- 425.14014 197.7
[M+CH3COO]- 439.15579 196.1
[M+Na-2H]- 401.11661 186.2
[M]+ 380.14139 187.1
[M]- 380.14249 187.1
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