CID 688253

5-tert-butyl-1,3-diiminoisoindoline

Structural Information

Molecular Formula
C12H15N3
SMILES
CC(C)(C)C1=CC2=C(C=C1)C(=NC2=N)N
InChI
InChI=1S/C12H15N3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3,(H3,13,14,15)
InChIKey
QFTATDRGOXHSPJ-UHFFFAOYSA-N
Compound name
5-tert-butyl-3-iminoisoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

201.1266 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.13388 146.0
[M+Na]+ 224.11582 155.4
[M-H]- 200.11932 149.7
[M+NH4]+ 219.16042 166.8
[M+K]+ 240.08976 151.5
[M+H-H2O]+ 184.12386 140.2
[M+HCOO]- 246.12480 169.0
[M+CH3COO]- 260.14045 191.8
[M+Na-2H]- 222.10127 151.8
[M]+ 201.12605 144.6
[M]- 201.12715 144.6
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