CID 3055086

Benzoic acid, 3-(aminosulfonyl)-4-(2-(3,4-dimethoxyphenyl)ethyl)-5-nitro-

Structural Information

Molecular Formula
C17H18N2O8S
SMILES
COC1=C(C=C(C=C1)CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C17H18N2O8S/c1-26-14-6-4-10(7-15(14)27-2)3-5-12-13(19(22)23)8-11(17(20)21)9-16(12)28(18,24)25/h4,6-9H,3,5H2,1-2H3,(H,20,21)(H2,18,24,25)
InChIKey
GFOUGESPSIMSHF-UHFFFAOYSA-N
Compound name
4-[2-(3,4-dimethoxyphenyl)ethyl]-3-nitro-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0784 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.08568 188.6
[M+Na]+ 433.06762 193.5
[M-H]- 409.07112 193.7
[M+NH4]+ 428.11222 196.9
[M+K]+ 449.04156 186.3
[M+H-H2O]+ 393.07566 184.5
[M+HCOO]- 455.07660 205.1
[M+CH3COO]- 469.09225 215.2
[M+Na-2H]- 431.05307 191.8
[M]+ 410.07785 192.1
[M]- 410.07895 192.1
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.