CID 669159

Methyl 4-methanesulfonamidobenzoate

Structural Information

Molecular Formula
C9H11NO4S
SMILES
COC(=O)C1=CC=C(C=C1)NS(=O)(=O)C
InChI
InChI=1S/C9H11NO4S/c1-14-9(11)7-3-5-8(6-4-7)10-15(2,12)13/h3-6,10H,1-2H3
InChIKey
QFDZXBAQIPTWSB-UHFFFAOYSA-N
Compound name
methyl 4-(methanesulfonamido)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

36
Patents

229.04088 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 146.2
[M+Na]+ 252.03010 154.2
[M-H]- 228.03360 150.3
[M+NH4]+ 247.07470 164.3
[M+K]+ 268.00404 152.2
[M+H-H2O]+ 212.03814 140.2
[M+HCOO]- 274.03908 165.2
[M+CH3COO]- 288.05473 187.3
[M+Na-2H]- 250.01555 150.7
[M]+ 229.04033 150.2
[M]- 229.04143 150.2
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