CID 88369

Einecs 226-756-3

Structural Information

Molecular Formula
C4H8N2S
SMILES
CSC1=NCCN1
InChI
InChI=1S/C4H8N2S/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)
InChIKey
MTIMDGQILFWMJI-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1553
Patents

116.04082 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.048096 121.1
[M+Na]+ 139.030038 130.0
[M-H]- 115.033544 121.1
[M+NH4]+ 134.074643 143.0
[M+K]+ 155.003978 128.2
[M+H-H2O]+ 99.038080 115.3
[M+HCOO]- 161.039021 137.4
[M+CH3COO]- 175.054671 162.8
[M+Na-2H]- 137.015486 124.2
[M]+ 116.04027142 119.9
[M]- 116.04136858 119.9
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