CID 458374

Methyl 2,4,6-trihydroxybenzenecarboximidothioate

Structural Information

Molecular Formula
C8H9NO3S
SMILES
CSC(=N)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C8H9NO3S/c1-13-8(9)7-5(11)2-4(10)3-6(7)12/h2-3,9-12H,1H3
InChIKey
JCVNCCRBCKTUTQ-UHFFFAOYSA-N
Compound name
methyl 2,4,6-trihydroxybenzenecarboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.03032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 139.3
[M+Na]+ 222.01954 147.3
[M-H]- 198.02304 139.7
[M+NH4]+ 217.06414 157.1
[M+K]+ 237.99348 143.2
[M+H-H2O]+ 182.02758 134.2
[M+HCOO]- 244.02852 154.9
[M+CH3COO]- 258.04417 178.6
[M+Na-2H]- 220.00499 140.6
[M]+ 199.02977 138.6
[M]- 199.03087 138.6
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.