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

14
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 157.7
[M+Na]+ 286.06207 165.7
[M-H]- 262.06557 160.6
[M+NH4]+ 281.10667 175.8
[M+K]+ 302.03601 161.1
[M+H-H2O]+ 246.07011 151.2
[M+HCOO]- 308.07105 175.2
[M+CH3COO]- 322.08670 199.1
[M+Na-2H]- 284.04752 158.3
[M]+ 263.07230 158.5
[M]- 263.07340 158.5
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