CID 108447

Methyl 3-((((dimethylamino)methylene)amino)sulphonyl)-5-nitro-4-phenoxybenzoate

Structural Information

Molecular Formula
C17H17N3O7S
SMILES
CN(C)C=NS(=O)(=O)C1=CC(=CC(=C1OC2=CC=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H17N3O7S/c1-19(2)11-18-28(24,25)15-10-12(17(21)26-3)9-14(20(22)23)16(15)27-13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKey
YPJZKQJKYXBDDW-UHFFFAOYSA-N
Compound name
methyl 3-(dimethylaminomethylideneamino)sulfonyl-5-nitro-4-phenoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

407.07874 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08602 189.6
[M+Na]+ 430.06796 193.9
[M-H]- 406.07146 198.8
[M+NH4]+ 425.11256 199.6
[M+K]+ 446.04190 188.6
[M+H-H2O]+ 390.07600 184.4
[M+HCOO]- 452.07694 211.2
[M+CH3COO]- 466.09259 221.8
[M+Na-2H]- 428.05341 195.2
[M]+ 407.07819 195.0
[M]- 407.07929 195.0
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