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]+ 411.09691 190.2
[M+Na]+ 433.07885 193.1
[M-H]- 409.08235 198.4
[M+NH4]+ 428.12345 199.4
[M+K]+ 449.05279 188.5
[M+H-H2O]+ 393.08689 186.6
[M+HCOO]- 455.08783 209.6
[M+CH3COO]- 469.10348 218.7
[M+Na-2H]- 431.06430 197.4
[M]+ 410.08908 191.9
[M]- 410.09018 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.