CID 3051677

N-((3,4-dichlorophenyl)carbamoyl)-3-(alpha-methylphenethyl)sydnone imine

Structural Information

Molecular Formula
C18H17Cl2N4O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H16Cl2N4O2/c1-12(9-13-5-3-2-4-6-13)24-11-17(26-23-24)22-18(25)21-14-7-8-15(19)16(20)10-14/h2-8,10-12H,9H2,1H3,(H-,21,22,23,25)/p+1
InChIKey
PRMCPPXPDOTJCR-UHFFFAOYSA-O
Compound name
1-(3,4-dichlorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

391.07285 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08013 192.3
[M+Na]+ 414.06207 199.1
[M-H]- 390.06557 199.4
[M+NH4]+ 409.10667 201.3
[M+K]+ 430.03601 188.2
[M+H-H2O]+ 374.07011 185.2
[M+HCOO]- 436.07105 204.0
[M+CH3COO]- 450.08670 213.0
[M+Na-2H]- 412.04752 196.0
[M]+ 391.07230 195.3
[M]- 391.07340 195.3
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

patents stripe