CID 91800178

4-demethyl-4-(hydroxymethyl)tolazamide

Structural Information

Molecular Formula
C14H21N3O4S
SMILES
C1CCCN(CC1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)CO
InChI
InChI=1S/C14H21N3O4S/c18-11-12-5-7-13(8-6-12)22(20,21)16-14(19)15-17-9-3-1-2-4-10-17/h5-8,18H,1-4,9-11H2,(H2,15,16,19)
InChIKey
QMQDCPLIWVLTAU-UHFFFAOYSA-N
Compound name
1-(azepan-1-yl)-3-[4-(hydroxymethyl)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.12527 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13255 174.1
[M+Na]+ 350.11449 174.8
[M-H]- 326.11799 177.8
[M+NH4]+ 345.15909 184.1
[M+K]+ 366.08843 177.2
[M+H-H2O]+ 310.12253 165.7
[M+HCOO]- 372.12347 186.4
[M+CH3COO]- 386.13912 204.7
[M+Na-2H]- 348.09994 175.9
[M]+ 327.12472 167.8
[M]- 327.12582 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

literature stripe

Patent stripe

No patent data available for this compound.