CID 66545114

N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2-isocyanoacetamide

Structural Information

Molecular Formula
C11H10ClF3N4O
SMILES
[C-]#[N+]CC(=O)NCCNC1=C(C=C(C=N1)C(F)(F)F)Cl
InChI
InChI=1S/C11H10ClF3N4O/c1-16-6-9(20)17-2-3-18-10-8(12)4-7(5-19-10)11(13,14)15/h4-5H,2-3,6H2,(H,17,20)(H,18,19)
InChIKey
NOBWAOZMYIULOW-UHFFFAOYSA-N
Compound name
N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-2-isocyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.04953 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05681 163.7
[M+Na]+ 329.03875 171.7
[M-H]- 305.04225 159.9
[M+NH4]+ 324.08335 174.8
[M+K]+ 345.01269 162.2
[M+H-H2O]+ 289.04679 152.9
[M+HCOO]- 351.04773 174.5
[M+CH3COO]- 365.06338 206.5
[M+Na-2H]- 327.02420 168.1
[M]+ 306.04898 153.2
[M]- 306.05008 153.2
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

No patent data available for this compound.