CID 156583219

Niosh/ti5110000

Structural Information

Molecular Formula
C12H12N4O2S
SMILES
CC(/C=N/NC(=S)N)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H12N4O2S/c1-7(6-14-15-12(13)19)16-10(17)8-4-2-3-5-9(8)11(16)18/h2-7H,1H3,(H3,13,15,19)/b14-6+
InChIKey
DPUFUJBQOYQEKJ-MKMNVTDBSA-N
Compound name
[(E)-2-(1,3-dioxoisoindol-2-yl)propylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07536 162.0
[M+Na]+ 299.05730 169.3
[M+NH4]+ 294.10190 168.1
[M+K]+ 315.03124 164.8
[M-H]- 275.06080 163.2
[M+Na-2H]- 297.04275 164.1
[M]+ 276.06753 163.2
[M]- 276.06863 163.2
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.