CID 12117929

62443-96-3

Structural Information

Molecular Formula
C12H17N3O7S
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O7S/c1-3-5-13(6-4-2)12-10(14(16)17)7-9(23(20,21)22)8-11(12)15(18)19/h7-8H,3-6H2,1-2H3,(H,20,21,22)
InChIKey
YBCFVXGBKNUYFP-UHFFFAOYSA-N
Compound name
4-(dipropylamino)-3,5-dinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3
Patents

347.07874 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.086016 173.6
[M+Na]+ 370.067958 177.2
[M-H]- 346.071464 196.7
[M+NH4]+ 365.112563 201.0
[M+K]+ 386.041898 166.8
[M+H-H2O]+ 330.076000 174.8
[M+HCOO]- 392.076941 212.1
[M+CH3COO]- 406.092591 200.5
[M+Na-2H]- 368.053406 180.2
[M]+ 347.07819142 188.9
[M]- 347.07928858 188.9
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