CID 413118

73651-46-4

Structural Information

Molecular Formula
C14H21N2O3S
SMILES
CC[N+](C)(CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C14H21N2O3S/c1-4-16(3,5-2)11-10-15-14(17)12-8-6-7-9-13(12)20(15,18)19/h6-9H,4-5,10-11H2,1-3H3/q+1
InChIKey
RSEZBWBZGLQJNM-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.1273 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13458 163.1
[M+Na]+ 320.11652 172.5
[M-H]- 296.12002 168.2
[M+NH4]+ 315.16112 183.3
[M+K]+ 336.09046 163.8
[M+H-H2O]+ 280.12456 160.4
[M+HCOO]- 342.12550 180.3
[M+CH3COO]- 356.14115 197.7
[M+Na-2H]- 318.10197 170.0
[M]+ 297.12675 168.1
[M]- 297.12785 168.1
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.