CID 137700628

3-[(3,4-dimethyl-2,6-dinitrophenyl)amino]pentan-2-ol

Structural Information

Molecular Formula
C13H19N3O5
SMILES
CCC(C(C)O)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
InChI
InChI=1S/C13H19N3O5/c1-5-10(9(4)17)14-12-11(15(18)19)6-7(2)8(3)13(12)16(20)21/h6,9-10,14,17H,5H2,1-4H3
InChIKey
RDXISYZKTOBPEZ-UHFFFAOYSA-N
Compound name
3-(3,4-dimethyl-2,6-dinitroanilino)pentan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.13248 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13976 166.3
[M+Na]+ 320.12170 170.8
[M-H]- 296.12520 168.7
[M+NH4]+ 315.16630 197.8
[M+K]+ 336.09564 161.1
[M+H-H2O]+ 280.12974 168.7
[M+HCOO]- 342.13068 207.2
[M+CH3COO]- 356.14633 196.8
[M+Na-2H]- 318.10715 169.7
[M]+ 297.13193 163.8
[M]- 297.13303 163.8
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.