CID 3051671

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

Structural Information

Molecular Formula
C18H16F3N4O2
SMILES
C1=CC=C(C=C1)CC[N+]2=NOC(=C2)NC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C18H15F3N4O2/c19-18(20,21)14-7-4-8-15(11-14)22-17(26)23-16-12-25(24-27-16)10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H-,22,23,24,26)/p+1
InChIKey
YNJXLFHTSLLRNP-UHFFFAOYSA-O
Compound name
1-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.12253 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12981 184.8
[M+Na]+ 400.11175 191.1
[M-H]- 376.11525 189.2
[M+NH4]+ 395.15635 193.0
[M+K]+ 416.08569 181.0
[M+H-H2O]+ 360.11979 174.6
[M+HCOO]- 422.12073 202.8
[M+CH3COO]- 436.13638 211.0
[M+Na-2H]- 398.09720 191.6
[M]+ 377.12198 180.7
[M]- 377.12308 180.7
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.