CID 216803

N-exo-phenylcarbamoyl-3-(3',4'-dimethoxyphenylethyl)sydnone imine

Structural Information

Molecular Formula
C19H21N4O4
SMILES
COC1=C(C=C(C=C1)CC[N+]2=NOC(=C2)NC(=O)NC3=CC=CC=C3)OC
InChI
InChI=1S/C19H20N4O4/c1-25-16-9-8-14(12-17(16)26-2)10-11-23-13-18(27-22-23)21-19(24)20-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H-,20,21,22,24)/p+1
InChIKey
IMTOFACJHFQCIY-UHFFFAOYSA-O
Compound name
1-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.15628 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16356 188.1
[M+Na]+ 392.14550 193.6
[M-H]- 368.14900 196.5
[M+NH4]+ 387.19010 196.6
[M+K]+ 408.11944 185.5
[M+H-H2O]+ 352.15354 179.6
[M+HCOO]- 414.15448 210.8
[M+CH3COO]- 428.17013 211.7
[M+Na-2H]- 390.13095 194.4
[M]+ 369.15573 191.0
[M]- 369.15683 191.0
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.