CID 140617323

3,4-dihydroxybenzoyl-[acp]

Structural Information

Molecular Formula
C7H6O3S
SMILES
C1=CC(=C(C=C1C(=O)S)O)O
InChI
InChI=1S/C7H6O3S/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKey
SXHRBVBKZZCTNT-UHFFFAOYSA-N
Compound name
3,4-dihydroxybenzenecarbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

170.00377 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.011046 130.3
[M+Na]+ 192.992988 139.4
[M-H]- 168.996494 132.3
[M+NH4]+ 188.037593 150.2
[M+K]+ 208.966928 136.5
[M+H-H2O]+ 153.001030 125.6
[M+HCOO]- 215.001971 147.0
[M+CH3COO]- 229.017621 172.3
[M+Na-2H]- 190.978436 132.9
[M]+ 170.00322142 131.7
[M]- 170.00431858 131.7
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