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 211.0
[M+Na]+ 441.07586 218.1
[M-H]- 417.07936 216.0
[M+NH4]+ 436.12046 220.1
[M+K]+ 457.04980 211.3
[M+H-H2O]+ 401.08390 196.9
[M+HCOO]- 463.08484 221.2
[M+CH3COO]- 477.10049 233.1
[M+Na-2H]- 439.06131 210.8
[M]+ 418.08609 208.2
[M]- 418.08719 208.2
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.