CID 3080368

4-((1-(carboxymethyl)propyl)amino)-3,5-dinitro-2-methylbenzoic acid

Structural Information

Molecular Formula
C13H15N3O8
SMILES
CCC(CC(=O)O)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O8/c1-3-7(4-10(17)18)14-11-9(15(21)22)5-8(13(19)20)6(2)12(11)16(23)24/h5,7,14H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
ICCWTSJUEGQTHG-UHFFFAOYSA-N
Compound name
4-(1-carboxybutan-2-ylamino)-2-methyl-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.0859 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09318 188.7
[M+Na]+ 364.07512 196.7
[M-H]- 340.07862 194.3
[M+NH4]+ 359.11972 194.3
[M+K]+ 380.04906 190.1
[M+H-H2O]+ 324.08316 172.2
[M+HCOO]- 386.08410 198.9
[M+CH3COO]- 400.09975 199.1
[M+Na-2H]- 362.06057 182.4
[M]+ 341.08535 178.3
[M]- 341.08645 178.3
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

No patent data available for this compound.