CID 139487180

Opakalim

Structural Information

Molecular Formula
C18H22F2N4O
SMILES
CC(C)(C)CC(=O)NC1=NC2=C(C=C(C(=C2N1C(C)(C)C)F)C#N)F
InChI
InChI=1S/C18H22F2N4O/c1-17(2,3)8-12(25)22-16-23-14-11(19)7-10(9-21)13(20)15(14)24(16)18(4,5)6/h7H,8H2,1-6H3,(H,22,23,25)
InChIKey
VOPRSHDHZUHPBT-UHFFFAOYSA-N
Compound name
N-(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

348.17618 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.183456 186.5
[M+Na]+ 371.165398 197.4
[M-H]- 347.168904 185.8
[M+NH4]+ 366.210003 198.8
[M+K]+ 387.139338 192.7
[M+H-H2O]+ 331.173440 171.2
[M+HCOO]- 393.174381 199.0
[M+CH3COO]- 407.190031 227.3
[M+Na-2H]- 369.150846 187.0
[M]+ 348.17563142 183.1
[M]- 348.17672858 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe