CID 37750349

Takinib

Structural Information

Molecular Formula
C18H18N4O2
SMILES
CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)N
InChI
InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
InChIKey
UOZVVPXKJGOFIG-UHFFFAOYSA-N
Compound name
3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

99
Patents

322.14297 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 175.5
[M+Na]+ 345.13219 183.3
[M-H]- 321.13569 180.8
[M+NH4]+ 340.17679 188.9
[M+K]+ 361.10613 178.2
[M+H-H2O]+ 305.14023 166.1
[M+HCOO]- 367.14117 198.1
[M+CH3COO]- 381.15682 213.2
[M+Na-2H]- 343.11764 178.6
[M]+ 322.14242 176.9
[M]- 322.14352 176.9
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