CID 71933

Mesocarb

Structural Information

Molecular Formula
C18H19N4O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23)/p+1
InChIKey
OWFUPROYPKGHMH-UHFFFAOYSA-O
Compound name
1-phenyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

101
References

1
Patents

323.1508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15808 177.1
[M+Na]+ 346.14002 181.5
[M-H]- 322.14352 185.0
[M+NH4]+ 341.18462 187.1
[M+K]+ 362.11396 172.8
[M+H-H2O]+ 306.14806 169.1
[M+HCOO]- 368.14900 198.9
[M+CH3COO]- 382.16465 202.9
[M+Na-2H]- 344.12547 184.0
[M]+ 323.15025 175.7
[M]- 323.15135 175.7
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