CID 736589

1,3-diazepane-2-thione

Structural Information

Molecular Formula
C5H10N2S
SMILES
C1CCNC(=S)NC1
InChI
InChI=1S/C5H10N2S/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)
InChIKey
ZLJLVKBAMJHNJH-UHFFFAOYSA-N
Compound name
1,3-diazepane-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

188
Patents

130.05647 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.06375 124.3
[M+Na]+ 153.04569 127.6
[M-H]- 129.04919 122.9
[M+NH4]+ 148.09029 140.9
[M+K]+ 169.01963 128.7
[M+H-H2O]+ 113.05373 117.4
[M+HCOO]- 175.05467 134.6
[M+CH3COO]- 189.07032 134.5
[M+Na-2H]- 151.03114 126.4
[M]+ 130.05592 114.1
[M]- 130.05702 114.1
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