CID 16217139

N-succinimidyl 6-(2,4-dinitroanilino)hexanoate

Structural Information

Molecular Formula
C16H18N4O8
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H18N4O8/c21-14-7-8-15(22)18(14)28-16(23)4-2-1-3-9-17-12-6-5-11(19(24)25)10-13(12)20(26)27/h5-6,10,17H,1-4,7-9H2
InChIKey
IYBNUJCDIAGXNX-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-(2,4-dinitroanilino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

394.11246 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11974 188.8
[M+Na]+ 417.10168 190.5
[M-H]- 393.10518 193.5
[M+NH4]+ 412.14628 206.1
[M+K]+ 433.07562 180.4
[M+H-H2O]+ 377.10972 188.5
[M+HCOO]- 439.11066 219.8
[M+CH3COO]- 453.12631 209.3
[M+Na-2H]- 415.08713 193.2
[M]+ 394.11191 186.6
[M]- 394.11301 186.6
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.