CID 3088177

N-((p-aminophenyl)carbamoyl)-3-(alpha-methylphenethyl)sidnone imine dihydrochloride

Structural Information

Molecular Formula
C18H20N5O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)N
InChI
InChI=1S/C18H19N5O2/c1-13(11-14-5-3-2-4-6-14)23-12-17(25-22-23)21-18(24)20-16-9-7-15(19)8-10-16/h2-10,12-13,19,22H,11H2,1H3,(H,21,24)/p+1
InChIKey
VDZXXTFZKYSMQC-UHFFFAOYSA-O
Compound name
1-(4-aminophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.1617 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16898 180.1
[M+Na]+ 361.15092 184.5
[M-H]- 337.15442 188.0
[M+NH4]+ 356.19552 189.2
[M+K]+ 377.12486 175.6
[M+H-H2O]+ 321.15896 171.9
[M+HCOO]- 383.15990 202.3
[M+CH3COO]- 397.17555 208.7
[M+Na-2H]- 359.13637 186.2
[M]+ 338.16115 177.6
[M]- 338.16225 177.6
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