CID 3088173

Brn 5661836

Structural Information

Molecular Formula
C18H18N5O4
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H17N5O4/c1-13(11-14-5-3-2-4-6-14)22-12-17(27-21-22)20-18(24)19-15-7-9-16(10-8-15)23(25)26/h2-10,12-13H,11H2,1H3,(H-,19,20,21,24)/p+1
InChIKey
FGTRNFMAIVLQSW-UHFFFAOYSA-O
Compound name
1-(4-nitrophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.13586 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14314 185.1
[M+Na]+ 391.12508 187.6
[M-H]- 367.12858 193.1
[M+NH4]+ 386.16968 191.9
[M+K]+ 407.09902 175.5
[M+H-H2O]+ 351.13312 181.0
[M+HCOO]- 413.13406 207.1
[M+CH3COO]- 427.14971 205.6
[M+Na-2H]- 389.11053 193.6
[M]+ 368.13531 182.1
[M]- 368.13641 182.1
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.