CID 371207

Nsc645257

Structural Information

Molecular Formula
C25H19BrN2O7S
SMILES
COC1=C(C=C(C(=C1)C=NC2=CC=CC3=C2C=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])Br)OC
InChI
InChI=1S/C25H19BrN2O7S/c1-33-24-12-17(22(26)14-25(24)34-2)15-27-23-5-3-4-16-6-9-19(13-21(16)23)35-36(31,32)20-10-7-18(8-11-20)28(29)30/h3-15H,1-2H3
InChIKey
BMDLKQVHHYQDSC-UHFFFAOYSA-N
Compound name
[8-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]naphthalen-2-yl] 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.00964 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.01692 217.3
[M+Na]+ 592.99886 224.6
[M-H]- 569.00236 230.4
[M+NH4]+ 588.04346 225.1
[M+K]+ 608.97280 210.1
[M+H-H2O]+ 553.00690 216.0
[M+HCOO]- 615.00784 233.6
[M+CH3COO]- 629.02349 241.8
[M+Na-2H]- 590.98431 225.0
[M]+ 570.00909 241.6
[M]- 570.01019 241.6
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.