CID 39814

50836-11-8

Structural Information

Molecular Formula
C16H23N3O5
SMILES
CCN(CC)CCNC(=O)CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C16H23N3O5/c1-4-18(5-2)9-8-17-15(20)11-16(3)23-13-7-6-12(19(21)22)10-14(13)24-16/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,20)
InChIKey
QMFWKFVBWQSQEE-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.16376 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17104 180.0
[M+Na]+ 360.15298 183.8
[M-H]- 336.15648 186.3
[M+NH4]+ 355.19758 194.6
[M+K]+ 376.12692 180.9
[M+H-H2O]+ 320.16102 177.9
[M+HCOO]- 382.16196 202.4
[M+CH3COO]- 396.17761 212.3
[M+Na-2H]- 358.13843 186.7
[M]+ 337.16321 183.8
[M]- 337.16431 183.8
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.