CID 211730

2-phenyl-n-acetylsulfanilate

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CCCC(C)OS(=O)(=O)C1=CC=C(C=C1)NC(=O)C
InChI
InChI=1S/C13H19NO4S/c1-4-5-10(2)18-19(16,17)13-8-6-12(7-9-13)14-11(3)15/h6-10H,4-5H2,1-3H3,(H,14,15)
InChIKey
HJEKITBPEBHUJX-UHFFFAOYSA-N
Compound name
pentan-2-yl 4-acetamidobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1035 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.110776 163.9
[M+Na]+ 308.092718 169.7
[M-H]- 284.096224 167.3
[M+NH4]+ 303.137323 179.6
[M+K]+ 324.066658 167.4
[M+H-H2O]+ 268.100760 157.2
[M+HCOO]- 330.101701 180.5
[M+CH3COO]- 344.117351 200.2
[M+Na-2H]- 306.078166 165.4
[M]+ 285.10295142 168.7
[M]- 285.10404858 168.7
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

No patent data available for this compound.