CID 52749

73928-09-3

Structural Information

Molecular Formula
C8H12N2O4S2
SMILES
C(C(C(C(C(CN=C=S)O)O)O)O)N=C=S
InChI
InChI=1S/C8H12N2O4S2/c11-5(1-9-3-15)7(13)8(14)6(12)2-10-4-16/h5-8,11-14H,1-2H2
InChIKey
MNRZTQOTQUQUBW-UHFFFAOYSA-N
Compound name
1,6-diisothiocyanatohexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.02383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03111 156.8
[M+Na]+ 287.01305 159.1
[M-H]- 263.01655 152.7
[M+NH4]+ 282.05765 170.6
[M+K]+ 302.98699 154.6
[M+H-H2O]+ 247.02109 150.0
[M+HCOO]- 309.02203 164.3
[M+CH3COO]- 323.03768 193.5
[M+Na-2H]- 284.99850 153.5
[M]+ 264.02328 155.8
[M]- 264.02438 155.8
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

No patent data available for this compound.