CID 533681

4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitrobenzyl alcohol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

297.13248 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13976 167.3
[M+Na]+ 320.12170 171.9
[M-H]- 296.12520 169.6
[M+NH4]+ 315.16630 198.9
[M+K]+ 336.09564 161.7
[M+H-H2O]+ 280.12974 169.4
[M+HCOO]- 342.13068 212.1
[M+CH3COO]- 356.14633 196.1
[M+Na-2H]- 318.10715 171.7
[M]+ 297.13193 165.4
[M]- 297.13303 165.4
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