CID 3080367

3,5-dinitro-4-((1-ethyl-2-hydroxypropyl)amino)-2-methylbenzoic acid

Structural Information

Molecular Formula
C13H17N3O7
SMILES
CCC(C(C)O)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O7/c1-4-9(7(3)17)14-11-10(15(20)21)5-8(13(18)19)6(2)12(11)16(22)23/h5,7,9,14,17H,4H2,1-3H3,(H,18,19)
InChIKey
HEGGKPOLCPEWLI-UHFFFAOYSA-N
Compound name
4-(2-hydroxypentan-3-ylamino)-2-methyl-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.10666 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11394 168.9
[M+Na]+ 350.09588 198.9
[M-H]- 326.09938 195.2
[M+NH4]+ 345.14048 195.4
[M+K]+ 366.06982 163.1
[M+H-H2O]+ 310.10392 171.1
[M+HCOO]- 372.10486 200.5
[M+CH3COO]- 386.12051 198.0
[M+Na-2H]- 348.08133 171.5
[M]+ 327.10611 180.6
[M]- 327.10721 180.6
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.