CID 6914419

134601-11-9

Structural Information

Molecular Formula
C14H10ClN3O5S
SMILES
C\1CN2C3=C(/C1=N\OS(=O)(=O)O)C=CC(=C3N=C2C4=COC=C4)Cl
InChI
InChI=1S/C14H10ClN3O5S/c15-10-2-1-9-11(17-23-24(19,20)21)3-5-18-13(9)12(10)16-14(18)8-4-6-22-7-8/h1-2,4,6-7H,3,5H2,(H,19,20,21)/b17-11-
InChIKey
XNXLENZKHBXMDZ-BOPFTXTBSA-N
Compound name
[(Z)-[5-chloro-2-(furan-3-yl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene]amino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.00296 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.01024 176.8
[M+Na]+ 389.99218 189.4
[M+NH4]+ 385.03678 183.6
[M+K]+ 405.96612 186.1
[M-H]- 365.99568 179.3
[M+Na-2H]- 387.97763 180.5
[M]+ 367.00241 179.9
[M]- 367.00351 179.9
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.