CID 53898758

Unii-1t3ira49yr

Structural Information

Molecular Formula
C14H21N3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCC(CC2)O
InChI
InChI=1S/C14H21N3O4S/c1-11-4-6-13(7-5-11)22(20,21)16-14(19)15-17-9-2-3-12(18)8-10-17/h4-7,12,18H,2-3,8-10H2,1H3,(H2,15,16,19)
InChIKey
HVPVTQSCBZIEEA-UHFFFAOYSA-N
Compound name
1-(4-hydroxyazepan-1-yl)-3-(4-methylphenyl)sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.12527 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13255 174.3
[M+Na]+ 350.11449 175.8
[M-H]- 326.11799 178.4
[M+NH4]+ 345.15909 184.6
[M+K]+ 366.08843 178.3
[M+H-H2O]+ 310.12253 166.1
[M+HCOO]- 372.12347 186.6
[M+CH3COO]- 386.13912 205.9
[M+Na-2H]- 348.09994 175.4
[M]+ 327.12472 168.4
[M]- 327.12582 168.4
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.