CID 113181

63344-94-5

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCSC(=N)N
InChI
InChI=1S/C12H13N3O2S/c13-12(14)18-7-3-6-15-10(16)8-4-1-2-5-9(8)11(15)17/h1-2,4-5H,3,6-7H2,(H3,13,14)
InChIKey
QXBLLGSTKVWHNY-UHFFFAOYSA-N
Compound name
3-(1,3-dioxoisoindol-2-yl)propyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

263.07285 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 159.1
[M+Na]+ 286.06207 167.6
[M+NH4]+ 281.10667 165.8
[M+K]+ 302.03601 162.2
[M-H]- 262.06557 160.1
[M+Na-2H]- 284.04752 161.3
[M]+ 263.07230 160.5
[M]- 263.07340 160.5
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

patents stripe