CID 9588317

Brn 4574174

Structural Information

Molecular Formula
C16H18ClN3O5S
SMILES
CC(C)(C)OC(=O)NN/C=N/C1=CC=C(O1)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H18ClN3O5S/c1-16(2,3)25-15(21)20-19-10-18-13-8-9-14(24-13)26(22,23)12-6-4-11(17)5-7-12/h4-10H,1-3H3,(H,18,19)(H,20,21)
InChIKey
KLTRGXNLWLORMC-UHFFFAOYSA-N
Compound name
tert-butyl N-[[(E)-[5-(4-chlorophenyl)sulfonylfuran-2-yl]iminomethyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.06558 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07286 193.4
[M+Na]+ 422.05480 200.3
[M-H]- 398.05830 202.8
[M+NH4]+ 417.09940 206.1
[M+K]+ 438.02874 197.5
[M+H-H2O]+ 382.06284 186.8
[M+HCOO]- 444.06378 209.4
[M+CH3COO]- 458.07943 221.6
[M+Na-2H]- 420.04025 197.9
[M]+ 399.06503 201.5
[M]- 399.06613 201.5
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.