CID 3054810

71795-25-0

Structural Information

Molecular Formula
C19H19ClN4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=NCC2=CC=CC=C2Cl)NCC#C
InChI
InChI=1S/C19H19ClN4O3S/c1-3-12-21-19(22-13-15-6-4-5-7-18(15)20)24-28(26,27)17-10-8-16(9-11-17)23-14(2)25/h1,4-11H,12-13H2,2H3,(H,23,25)(H2,21,22,24)
InChIKey
MDUPDBIASLFMKT-UHFFFAOYSA-N
Compound name
N-[4-[[N'-[(2-chlorophenyl)methyl]-N-prop-2-ynylcarbamimidoyl]sulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.08664 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09392 195.4
[M+Na]+ 441.07586 204.1
[M+NH4]+ 436.12046 197.1
[M+K]+ 457.04980 193.5
[M-H]- 417.07936 190.9
[M+Na-2H]- 439.06131 198.3
[M]+ 418.08609 194.8
[M]- 418.08719 194.8
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.