CID 4174902

329777-91-5

Structural Information

Molecular Formula
C22H20BrNO6S
SMILES
COC1=CC(=CC(=C1OC)OC)C=NC2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H20BrNO6S/c1-27-20-12-15(13-21(28-2)22(20)29-3)14-24-17-6-8-18(9-7-17)30-31(25,26)19-10-4-16(23)5-11-19/h4-14H,1-3H3
InChIKey
KEGCVQVZZJQZTF-UHFFFAOYSA-N
Compound name
[4-[(3,4,5-trimethoxyphenyl)methylideneamino]phenyl] 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

505.01947 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.02675 199.8
[M+Na]+ 528.00869 210.3
[M-H]- 504.01219 213.0
[M+NH4]+ 523.05329 211.1
[M+K]+ 543.98263 199.2
[M+H-H2O]+ 488.01673 195.9
[M+HCOO]- 550.01767 217.6
[M+CH3COO]- 564.03332 235.4
[M+Na-2H]- 525.99414 204.2
[M]+ 505.01892 227.3
[M]- 505.02002 227.3
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

patents stripe