CID 139487180

Opakalim (usan)

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

21
Patents

348.17618 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18346 186.5
[M+Na]+ 371.16540 197.4
[M-H]- 347.16890 185.8
[M+NH4]+ 366.21000 198.8
[M+K]+ 387.13934 192.7
[M+H-H2O]+ 331.17344 171.2
[M+HCOO]- 393.17438 199.0
[M+CH3COO]- 407.19003 227.3
[M+Na-2H]- 369.15085 187.0
[M]+ 348.17563 183.1
[M]- 348.17673 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