CID 19882349

1621962-30-8

Structural Information

Molecular Formula
C8H8N2OS
SMILES
CS(=N)(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C8H8N2OS/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5,10H,1H3
InChIKey
UUCBANNUDDFVTO-UHFFFAOYSA-N
Compound name
4-(methylsulfonimidoyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

180.03574 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04302 145.7
[M+Na]+ 203.02496 156.6
[M-H]- 179.02846 150.1
[M+NH4]+ 198.06956 164.2
[M+K]+ 218.99890 153.2
[M+H-H2O]+ 163.03300 133.8
[M+HCOO]- 225.03394 161.7
[M+CH3COO]- 239.04959 192.3
[M+Na-2H]- 201.01041 150.2
[M]+ 180.03519 141.3
[M]- 180.03629 141.3
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