CID 365997

Nsc634164

Structural Information

Molecular Formula
C14H16N2O2
SMILES
CC(C)(C)C1=CC2=C(C=C(C=C2)C(=O)N)C(=O)N1
InChI
InChI=1S/C14H16N2O2/c1-14(2,3)11-7-8-4-5-9(12(15)17)6-10(8)13(18)16-11/h4-7H,1-3H3,(H2,15,17)(H,16,18)
InChIKey
LDAKUQQADVRFCZ-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-oxo-2H-isoquinoline-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.12119 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12847 155.8
[M+Na]+ 267.11041 164.6
[M-H]- 243.11391 157.8
[M+NH4]+ 262.15501 172.3
[M+K]+ 283.08435 160.3
[M+H-H2O]+ 227.11845 149.5
[M+HCOO]- 289.11939 174.3
[M+CH3COO]- 303.13504 194.9
[M+Na-2H]- 265.09586 160.9
[M]+ 244.12064 154.7
[M]- 244.12174 154.7
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.