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

literature stripe

Patent stripe

patents stripe