CID 59296547

4-((2-cyanopropan-2-yl)amino)-2-fluoro-n-methylbenzamide

Structural Information

Molecular Formula
C12H14FN3O
SMILES
CC(C)(C#N)NC1=CC(=C(C=C1)C(=O)NC)F
InChI
InChI=1S/C12H14FN3O/c1-12(2,7-14)16-8-4-5-9(10(13)6-8)11(17)15-3/h4-6,16H,1-3H3,(H,15,17)
InChIKey
FUBVMSRDTICINT-UHFFFAOYSA-N
Compound name
4-(2-cyanopropan-2-ylamino)-2-fluoro-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

235.11209 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11937 156.7
[M+Na]+ 258.10131 164.9
[M-H]- 234.10481 158.7
[M+NH4]+ 253.14591 172.1
[M+K]+ 274.07525 162.4
[M+H-H2O]+ 218.10935 143.1
[M+HCOO]- 280.11029 175.3
[M+CH3COO]- 294.12594 208.7
[M+Na-2H]- 256.08676 160.3
[M]+ 235.11154 149.9
[M]- 235.11264 149.9
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