CID 9613592

Poloxin

Structural Information

Molecular Formula
C18H19NO3
SMILES
CC1=CC=CC=C1C(=O)O/N=C\2/C=C(C(=O)C=C2C)C(C)C
InChI
InChI=1S/C18H19NO3/c1-11(2)15-10-16(13(4)9-17(15)20)19-22-18(21)14-8-6-5-7-12(14)3/h5-11H,1-4H3/b19-16-
InChIKey
CMOJHDQJJPIVEC-MNDPQUGUSA-N
Compound name
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

23
Patents

297.1365 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 168.1
[M+Na]+ 320.12572 175.5
[M-H]- 296.12922 176.6
[M+NH4]+ 315.17032 184.1
[M+K]+ 336.09966 172.9
[M+H-H2O]+ 280.13376 160.2
[M+HCOO]- 342.13470 191.5
[M+CH3COO]- 356.15035 210.7
[M+Na-2H]- 318.11117 168.9
[M]+ 297.13595 170.8
[M]- 297.13705 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe