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]+ 337.096506 177.2
[M+Na]+ 359.078448 186.8
[M-H]- 335.081954 179.2
[M+NH4]+ 354.123053 188.3
[M+K]+ 375.052388 182.3
[M+H-H2O]+ 319.086490 169.7
[M+HCOO]- 381.087431 186.3
[M+CH3COO]- 395.103081 204.8
[M+Na-2H]- 357.063896 177.8
[M]+ 336.08868142 179.8
[M]- 336.08977858 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.