CID 1289593

412314-56-8

Structural Information

Molecular Formula
C11H9N5O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCC3=NNN=N3
InChI
InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
InChIKey
DEOJDUHRJBKATO-UHFFFAOYSA-N
Compound name
2-[2-(2H-tetrazol-5-yl)ethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

14
Patents

243.07562 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.08290 153.8
[M+Na]+ 266.06484 164.5
[M-H]- 242.06834 154.6
[M+NH4]+ 261.10944 168.3
[M+K]+ 282.03878 159.8
[M+H-H2O]+ 226.07288 144.4
[M+HCOO]- 288.07382 171.7
[M+CH3COO]- 302.08947 165.2
[M+Na-2H]- 264.05029 156.5
[M]+ 243.07507 154.2
[M]- 243.07617 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe