CID 478799

4-(dipropylamino)-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C13H17N3O6
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O6/c1-3-5-14(6-4-2)12-10(15(19)20)7-9(13(17)18)8-11(12)16(21)22/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKey
XTHSJCATZGIZLX-UHFFFAOYSA-N
Compound name
4-(dipropylamino)-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

311.11172 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11900 169.5
[M+Na]+ 334.10094 173.4
[M-H]- 310.10444 172.8
[M+NH4]+ 329.14554 196.0
[M+K]+ 350.07488 164.5
[M+H-H2O]+ 294.10898 171.1
[M+HCOO]- 356.10992 204.6
[M+CH3COO]- 370.12557 199.3
[M+Na-2H]- 332.08639 174.0
[M]+ 311.11117 168.9
[M]- 311.11227 168.9
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.