CID 3057605

N-((p-chlorophenyl)carbamoyl)-3-phenethylsydnone imine

Structural Information

Molecular Formula
C17H16ClN4O2
SMILES
C1=CC=C(C=C1)CC[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN4O2/c18-14-6-8-15(9-7-14)19-17(23)20-16-12-22(21-24-16)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H-,19,20,21,23)/p+1
InChIKey
ALTQZSORUJMOHA-UHFFFAOYSA-O
Compound name
1-(4-chlorophenyl)-3-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

343.0962 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10348 180.7
[M+Na]+ 366.08542 187.3
[M-H]- 342.08892 188.6
[M+NH4]+ 361.13002 191.1
[M+K]+ 382.05936 176.9
[M+H-H2O]+ 326.09346 173.1
[M+HCOO]- 388.09440 199.0
[M+CH3COO]- 402.11005 204.0
[M+Na-2H]- 364.07087 187.7
[M]+ 343.09565 182.2
[M]- 343.09675 182.2
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