CID 14597711

Ethanaminium, n,n,n-trimethyl-2-[[(4-sulfophenoxy)carbonyl]oxy]-, inner salt

Structural Information

Molecular Formula
C12H18NO6S
SMILES
C[N+](C)(C)CCOC(=O)OC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C12H17NO6S/c1-13(2,3)8-9-18-12(14)19-10-4-6-11(7-5-10)20(15,16)17/h4-7H,8-9H2,1-3H3/p+1
InChIKey
GIZXJGVFJGGEPG-UHFFFAOYSA-O
Compound name
trimethyl-[2-(4-sulfophenoxy)carbonyloxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

267
Patents

304.08548 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09276 162.7
[M+Na]+ 327.07470 169.0
[M-H]- 303.07820 166.6
[M+NH4]+ 322.11930 177.6
[M+K]+ 343.04864 162.2
[M+H-H2O]+ 287.08274 159.2
[M+HCOO]- 349.08368 179.2
[M+CH3COO]- 363.09933 192.7
[M+Na-2H]- 325.06015 170.4
[M]+ 304.08493 167.8
[M]- 304.08603 167.8
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