CID 139597961

Sta-2c

Structural Information

Molecular Formula
C13H16O5S
SMILES
CC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CC(=O)O
InChI
InChI=1S/C13H16O5S/c1-8-2-3-9(6-13(14)15)11-5-4-10(7-12(8)11)19(16,17)18/h4-5,7-9H,2-3,6H2,1H3,(H,14,15)(H,16,17,18)
InChIKey
YAYKASZBTYBOKK-UHFFFAOYSA-N
Compound name
2-(4-methyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.07184 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07912 159.1
[M+Na]+ 307.06106 166.1
[M-H]- 283.06456 160.7
[M+NH4]+ 302.10566 175.1
[M+K]+ 323.03500 162.5
[M+H-H2O]+ 267.06910 154.2
[M+HCOO]- 329.07004 170.0
[M+CH3COO]- 343.08569 193.3
[M+Na-2H]- 305.04651 161.5
[M]+ 284.07129 160.4
[M]- 284.07239 160.4
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.