CID 3773875

4-formyl-2-methoxyphenyl 2-methyl-5-nitrobenzene-1-sulfonate

Structural Information

Molecular Formula
C15H13NO7S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=C(C=C(C=C2)C=O)OC
InChI
InChI=1S/C15H13NO7S/c1-10-3-5-12(16(18)19)8-15(10)24(20,21)23-13-6-4-11(9-17)7-14(13)22-2/h3-9H,1-2H3
InChIKey
FYMJPZKLZMQIDG-UHFFFAOYSA-N
Compound name
(4-formyl-2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.04126 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04854 175.5
[M+Na]+ 374.03048 183.1
[M-H]- 350.03398 183.0
[M+NH4]+ 369.07508 187.8
[M+K]+ 390.00442 176.0
[M+H-H2O]+ 334.03852 172.0
[M+HCOO]- 396.03946 195.0
[M+CH3COO]- 410.05511 202.9
[M+Na-2H]- 372.01593 181.1
[M]+ 351.04071 180.9
[M]- 351.04181 180.9
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.