CID 132274832

2-[2-cyano-4-[(n-succinimidyloxy)carbonyl]phenyl]-1,3a,6a-triazapentalene

Structural Information

Molecular Formula
C17H11N5O4
SMILES
C1CC(=O)N(C1=O)OC(=O)C2=CC(=C(C=C2)C3=CN4C=CC=[N+]4[N-]3)C#N
InChI
InChI=1S/C17H11N5O4/c18-9-12-8-11(17(25)26-22-15(23)4-5-16(22)24)2-3-13(12)14-10-20-6-1-7-21(20)19-14/h1-3,6-8,10H,4-5H2
InChIKey
SVMAFJQBPPVGOA-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 4-(5-aza-1-azonia-2-azanidabicyclo[3.3.0]octa-1(8),3,6-trien-3-yl)-3-cyanobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.08112 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.08840 184.4
[M+Na]+ 372.07034 194.4
[M-H]- 348.07384 187.5
[M+NH4]+ 367.11494 194.5
[M+K]+ 388.04428 183.0
[M+H-H2O]+ 332.07838 171.5
[M+HCOO]- 394.07932 199.0
[M+CH3COO]- 408.09497 209.6
[M+Na-2H]- 370.05579 183.3
[M]+ 349.08057 177.8
[M]- 349.08167 177.8
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.