CID 116052

Usaf b-18

Structural Information

Molecular Formula
C17H16N2O3S4
SMILES
C1=CC=C2C(=C1)OC(S2)SCNC(=O)NCSC3OC4=CC=CC=C4S3
InChI
InChI=1S/C17H16N2O3S4/c20-15(18-9-23-16-21-11-5-1-3-7-13(11)25-16)19-10-24-17-22-12-6-2-4-8-14(12)26-17/h1-8,16-17H,9-10H2,(H2,18,19,20)
InChIKey
KKJFKJBZZXGGNG-UHFFFAOYSA-N
Compound name
1,3-bis(1,3-benzoxathiol-2-ylsulfanylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.00436 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.01164 188.3
[M+Na]+ 446.99358 196.3
[M-H]- 422.99708 194.7
[M+NH4]+ 442.03818 201.5
[M+K]+ 462.96752 190.5
[M+H-H2O]+ 407.00162 186.2
[M+HCOO]- 469.00256 190.2
[M+CH3COO]- 483.01821 196.5
[M+Na-2H]- 444.97903 192.9
[M]+ 424.00381 190.5
[M]- 424.00491 190.5
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.