CID 116359

64039-42-5

Structural Information

Molecular Formula

C₁₀H₉N₃O₂S

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CSC(=N)N

InChI

InChI=1S/C10H9N3O2S/c11-10(12)16-5-13-8(14)6-3-1-2-4-7(6)9(13)15/h1-4H,5H2,(H3,11,12)

InChIKey

UCWCIDRVFIOYEM-UHFFFAOYSA-N

Compound name

(1,3-dioxoisoindol-2-yl)methyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 235.04155 Da
Monoisotopic Mass: 1.5
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]+	236.048826	148.9
[M+Na]+	258.030768	157.9
[M-H]-	234.034274	152.2
[M+NH4]+	253.075373	168.2
[M+K]+	274.004708	153.7
[M+H-H2O]+	218.038810	142.9
[M+HCOO]-	280.039751	167.1
[M+CH3COO]-	294.055401	193.0
[M+Na-2H]-	256.016216	150.5
[M]+	235.04100142	149.1
[M]-	235.04209858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe