CID 9555888

Nsc647256

Structural Information

Molecular Formula
C24H17N5O9S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/C2=C(C(=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H17N5O9S/c1-15-8-10-20(11-9-15)39(36,37)26-25-14-21-23(29(34)35)22(16-4-2-6-18(12-16)27(30)31)24(38-21)17-5-3-7-19(13-17)28(32)33/h2-14,26H,1H3/b25-14+
InChIKey
AWAWJBVIRQMQJM-AFUMVMLFSA-N
Compound name
4-methyl-N-[(E)-[3-nitro-4,5-bis(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.0747 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.08198 230.1
[M+Na]+ 574.06392 228.1
[M-H]- 550.06742 242.6
[M+NH4]+ 569.10852 229.8
[M+K]+ 590.03786 213.2
[M+H-H2O]+ 534.07196 229.8
[M+HCOO]- 596.07290 249.1
[M+CH3COO]- 610.08855 233.5
[M+Na-2H]- 572.04937 240.3
[M]+ 551.07415 226.2
[M]- 551.07525 226.2
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.