CID 9588320

Brn 4595118

Structural Information

Molecular Formula
C16H18N4O7S
SMILES
CC(C)(C)OC(=O)N/N=C(/C1=CC=C(O1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])\N
InChI
InChI=1S/C16H18N4O7S/c1-16(2,3)27-15(21)19-18-14(17)12-8-9-13(26-12)28(24,25)11-6-4-10(5-7-11)20(22)23/h4-9H,1-3H3,(H2,17,18)(H,19,21)
InChIKey
PKWPSASNZHUTCO-UHFFFAOYSA-N
Compound name
tert-butyl N-[(Z)-[amino-[5-(4-nitrophenyl)sulfonylfuran-2-yl]methylidene]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.08963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.096906 190.2
[M+Na]+ 433.078848 193.1
[M-H]- 409.082354 198.4
[M+NH4]+ 428.123453 199.4
[M+K]+ 449.052788 188.5
[M+H-H2O]+ 393.086890 186.6
[M+HCOO]- 455.087831 209.6
[M+CH3COO]- 469.103481 218.7
[M+Na-2H]- 431.064296 197.4
[M]+ 410.08908142 191.9
[M]- 410.09017858 191.9
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.