CID 18980

1,3-diiminoisoindoline

Structural Information

Molecular Formula
C8H7N3
SMILES
C1=CC=C2C(=C1)C(=NC2=N)N
InChI
InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
InChIKey
RZVCEPSDYHAHLX-UHFFFAOYSA-N
Compound name
3-iminoisoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

4460
Patents

145.064 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.071276 125.7
[M+Na]+ 168.053218 135.5
[M-H]- 144.056724 129.4
[M+NH4]+ 163.097823 148.2
[M+K]+ 184.027158 132.0
[M+H-H2O]+ 128.061260 119.6
[M+HCOO]- 190.062201 151.7
[M+CH3COO]- 204.077851 140.3
[M+Na-2H]- 166.038666 133.7
[M]+ 145.06345142 123.1
[M]- 145.06454858 123.1
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