CID 3051679

3-(alpha-methylphenethyl)-n-((alpha,alpha,alpha-trifluoro-m-tolyl)carbamoyl)sydnone imine

Structural Information

Molecular Formula
C19H18F3N4O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C19H17F3N4O2/c1-13(10-14-6-3-2-4-7-14)26-12-17(28-25-26)24-18(27)23-16-9-5-8-15(11-16)19(20,21)22/h2-9,11-13H,10H2,1H3,(H-,23,24,25,27)/p+1
InChIKey
PGKQTFPLIZHIIO-UHFFFAOYSA-O
Compound name
1-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.13818 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14546 189.3
[M+Na]+ 414.12740 194.9
[M-H]- 390.13090 193.7
[M+NH4]+ 409.17200 196.9
[M+K]+ 430.10134 185.1
[M+H-H2O]+ 374.13544 179.1
[M+HCOO]- 436.13638 206.0
[M+CH3COO]- 450.15203 214.7
[M+Na-2H]- 412.11285 194.5
[M]+ 391.13763 185.0
[M]- 391.13873 185.0
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.