CID 3073403

Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide

Structural Information

Molecular Formula
C11H13NO
SMILES
CC1(CC2=CC=CC=C2C=[N+]1[O-])C
InChI
InChI=1S/C11H13NO/c1-11(2)7-9-5-3-4-6-10(9)8-12(11)13/h3-6,8H,7H2,1-2H3
InChIKey
QBKAFPLMDWRACW-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

175.09972 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.10700 136.6
[M+Na]+ 198.08894 145.7
[M-H]- 174.09244 139.0
[M+NH4]+ 193.13354 158.0
[M+K]+ 214.06288 138.1
[M+H-H2O]+ 158.09698 135.5
[M+HCOO]- 220.09792 157.1
[M+CH3COO]- 234.11357 171.9
[M+Na-2H]- 196.07439 146.9
[M]+ 175.09917 134.0
[M]- 175.10027 134.0
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