CID 458372

Thioprotocatechuimidic acid, ethyl ester, hemisulfate

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CCSC(=N)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C9H11NO2S/c1-2-13-9(10)6-3-4-7(11)8(12)5-6/h3-5,10-12H,2H2,1H3
InChIKey
SQLJOUCCGOLIHJ-UHFFFAOYSA-N
Compound name
ethyl 3,4-dihydroxybenzenecarboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 140.5
[M+Na]+ 220.04028 147.9
[M-H]- 196.04378 141.9
[M+NH4]+ 215.08488 159.0
[M+K]+ 236.01422 143.8
[M+H-H2O]+ 180.04832 135.0
[M+HCOO]- 242.04926 157.1
[M+CH3COO]- 256.06491 180.6
[M+Na-2H]- 218.02573 142.3
[M]+ 197.05051 140.2
[M]- 197.05161 140.2
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.