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

18
Patents

180.03574 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.043016 145.7
[M+Na]+ 203.024958 156.6
[M-H]- 179.028464 150.1
[M+NH4]+ 198.069563 164.2
[M+K]+ 218.998898 153.2
[M+H-H2O]+ 163.033000 133.8
[M+HCOO]- 225.033941 161.7
[M+CH3COO]- 239.049591 192.3
[M+Na-2H]- 201.010406 150.2
[M]+ 180.03519142 141.3
[M]- 180.03628858 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