CID 311653

1-acetyl-4-(3-trifluoromethylphenyl)semicarbazide

Structural Information

Molecular Formula
C10H10F3N3O2
SMILES
CC(=O)NNC(=O)NC1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C10H10F3N3O2/c1-6(17)15-16-9(18)14-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,15,17)(H2,14,16,18)
InChIKey
MGCPWLJGFPEECI-UHFFFAOYSA-N
Compound name
1-acetamido-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0725 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07978 152.9
[M+Na]+ 284.06172 159.0
[M-H]- 260.06522 152.8
[M+NH4]+ 279.10632 168.6
[M+K]+ 300.03566 156.9
[M+H-H2O]+ 244.06976 143.6
[M+HCOO]- 306.07070 174.3
[M+CH3COO]- 320.08635 199.8
[M+Na-2H]- 282.04717 157.2
[M]+ 261.07195 146.9
[M]- 261.07305 146.9
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.