CID 10987117

Pimsh

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CS
InChI
InChI=1S/C9H7NO2S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-13/h1-4,13H,5H2
InChIKey
KOITVPOIFJTHPW-UHFFFAOYSA-N
Compound name
2-(sulfanylmethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

123
Patents

193.01974 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 137.2
[M+Na]+ 216.008958 148.6
[M-H]- 192.012464 141.5
[M+NH4]+ 211.053563 159.5
[M+K]+ 231.982898 145.4
[M+H-H2O]+ 176.017000 132.1
[M+HCOO]- 238.017941 155.4
[M+CH3COO]- 252.033591 181.2
[M+Na-2H]- 213.994406 139.9
[M]+ 193.01919142 140.9
[M]- 193.02028858 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe