CID 80464

Usaf pd-17

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

C1=CC(=C(C=C1O)SC(=N)N)O

InChI

InChI=1S/C7H8N2O2S/c8-7(9)12-6-3-4(10)1-2-5(6)11/h1-3,10-11H,(H3,8,9)

InChIKey

OHGQXNRDBZBSIU-UHFFFAOYSA-N

Compound name

(2,5-dihydroxyphenyl) carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 184.03065 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.03793	135.7
[M+Na]+	207.01987	143.1
[M-H]-	183.02337	136.7
[M+NH4]+	202.06447	154.0
[M+K]+	222.99381	139.0
[M+H-H2O]+	167.02791	130.1
[M+HCOO]-	229.02885	153.3
[M+CH3COO]-	243.04450	179.2
[M+Na-2H]-	205.00532	137.9
[M]+	184.03010	132.9
[M]-	184.03120	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe