CID 41787

3,5-dinitro-n-(beta-diethylaminoethyl)benzamide hydrochloride

Structural Information

Molecular Formula
C13H18N4O5
SMILES
CCN(CC)CCNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H18N4O5/c1-3-15(4-2)6-5-14-13(18)10-7-11(16(19)20)9-12(8-10)17(21)22/h7-9H,3-6H2,1-2H3,(H,14,18)
InChIKey
VTTXTQSIUJCMHK-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

310.12772 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13500 170.0
[M+Na]+ 333.11694 172.7
[M-H]- 309.12044 174.2
[M+NH4]+ 328.16154 208.1
[M+K]+ 349.09088 164.1
[M+H-H2O]+ 293.12498 170.8
[M+HCOO]- 355.12592 216.1
[M+CH3COO]- 369.14157 202.8
[M+Na-2H]- 331.10239 175.7
[M]+ 310.12717 168.6
[M]- 310.12827 168.6
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.