CID 46969

Carbamic acid, 5-(trimethylammonio)-o-tolyl ester, iodide

Structural Information

Molecular Formula
C11H17N2O2
SMILES
CC1=C(C=C(C=C1)[N+](C)(C)C)OC(=O)N
InChI
InChI=1S/C11H16N2O2/c1-8-5-6-9(13(2,3)4)7-10(8)15-11(12)14/h5-7H,1-4H3,(H-,12,14)/p+1
InChIKey
GSLSHQBGIHMBRA-UHFFFAOYSA-O
Compound name
(3-carbamoyloxy-4-methylphenyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.129 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.13628 143.4
[M+Na]+ 232.11822 150.9
[M-H]- 208.12172 148.8
[M+NH4]+ 227.16282 162.6
[M+K]+ 248.09216 144.6
[M+H-H2O]+ 192.12626 140.4
[M+HCOO]- 254.12720 167.9
[M+CH3COO]- 268.14285 187.9
[M+Na-2H]- 230.10367 151.3
[M]+ 209.12845 143.4
[M]- 209.12955 143.4
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.