CID 13333387

1,2,5-dithiazepane

Structural Information

Molecular Formula
C4H9NS2
SMILES
C1CSSCCN1
InChI
InChI=1S/C4H9NS2/c1-3-6-7-4-2-5-1/h5H,1-4H2
InChIKey
LQZPWKIAEIOFEI-UHFFFAOYSA-N
Compound name
1,2,5-dithiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

135.01764 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.02492 124.4
[M+Na]+ 158.00686 126.7
[M-H]- 134.01036 124.9
[M+NH4]+ 153.05146 142.3
[M+K]+ 173.98080 128.4
[M+H-H2O]+ 118.01490 118.4
[M+HCOO]- 180.01584 131.7
[M+CH3COO]- 194.03149 134.6
[M+Na-2H]- 155.99231 125.1
[M]+ 135.01709 116.0
[M]- 135.01819 116.0
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