CID 3419851

329777-88-0

Structural Information

Molecular Formula
C21H18BrNO5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=CC3=C(C=CC(=C3)Br)OC
InChI
InChI=1S/C21H18BrNO5S/c1-26-18-8-10-20(11-9-18)29(24,25)28-19-6-4-17(5-7-19)23-14-15-13-16(22)3-12-21(15)27-2/h3-14H,1-2H3
InChIKey
PCCFWTVZVXAIDQ-UHFFFAOYSA-N
Compound name
[4-[(5-bromo-2-methoxyphenyl)methylideneamino]phenyl] 4-methoxybenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

475.0089 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.01618 193.3
[M+Na]+ 497.99812 204.0
[M-H]- 474.00162 206.5
[M+NH4]+ 493.04272 205.8
[M+K]+ 513.97206 192.3
[M+H-H2O]+ 458.00616 189.9
[M+HCOO]- 520.00710 211.4
[M+CH3COO]- 534.02275 229.5
[M+Na-2H]- 495.98357 198.5
[M]+ 475.00835 219.0
[M]- 475.00945 219.0
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