CID 54592730

1306604-91-0

Structural Information

Molecular Formula
C14H16N4O4S
SMILES
CC1=C(N=NN1C2=CC=CC3=C2CCN(C3)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C14H16N4O4S/c1-9-13(14(19)20)15-16-18(9)12-5-3-4-10-8-17(23(2,21)22)7-6-11(10)12/h3-5H,6-8H2,1-2H3,(H,19,20)
InChIKey
OUROTHUIYNHBHI-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.08923 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09651 177.2
[M+Na]+ 359.07845 186.8
[M-H]- 335.08195 179.2
[M+NH4]+ 354.12305 188.3
[M+K]+ 375.05239 182.3
[M+H-H2O]+ 319.08649 169.7
[M+HCOO]- 381.08743 186.3
[M+CH3COO]- 395.10308 204.8
[M+Na-2H]- 357.06390 177.8
[M]+ 336.08868 179.8
[M]- 336.08978 179.8
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.