CID 3022551

93839-81-7

Structural Information

Molecular Formula
C16H22N4O4
SMILES
COC1=CC(=C(C=C1C(=O)NCC2CCCN2CC=C)[N+](=O)[O-])N
InChI
InChI=1S/C16H22N4O4/c1-3-6-19-7-4-5-11(19)10-18-16(21)12-8-14(20(22)23)13(17)9-15(12)24-2/h3,8-9,11H,1,4-7,10,17H2,2H3,(H,18,21)
InChIKey
CHGUNJWKILZSRU-UHFFFAOYSA-N
Compound name
4-amino-2-methoxy-5-nitro-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1641 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.171376 177.4
[M+Na]+ 357.153318 181.0
[M-H]- 333.156824 182.1
[M+NH4]+ 352.197923 189.7
[M+K]+ 373.127258 173.6
[M+H-H2O]+ 317.161360 173.4
[M+HCOO]- 379.162301 199.8
[M+CH3COO]- 393.177951 208.9
[M+Na-2H]- 355.138766 178.3
[M]+ 334.16355142 173.9
[M]- 334.16464858 173.9
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.