CID 83623

1,1-bis(methylthio)-2-nitroethylene

Structural Information

Molecular Formula
C4H7NO2S2
SMILES
CSC(=C[N+](=O)[O-])SC
InChI
InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3
InChIKey
NXGHEDHQXXXTTP-UHFFFAOYSA-N
Compound name
1,1-bis(methylsulfanyl)-2-nitroethene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1319
Patents

164.99182 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.99910 129.1
[M+Na]+ 187.98104 135.6
[M-H]- 163.98454 129.4
[M+NH4]+ 183.02564 149.1
[M+K]+ 203.95498 128.9
[M+H-H2O]+ 147.98908 128.3
[M+HCOO]- 209.99002 142.1
[M+CH3COO]- 224.00567 170.5
[M+Na-2H]- 185.96649 130.9
[M]+ 164.99127 128.6
[M]- 164.99237 128.6
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