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 179.4
[M+Na]+ 389.99218 191.6
[M-H]- 365.99568 187.3
[M+NH4]+ 385.03678 195.3
[M+K]+ 405.96612 188.5
[M+H-H2O]+ 350.00022 174.5
[M+HCOO]- 412.00116 191.7
[M+CH3COO]- 426.01681 191.6
[M+Na-2H]- 387.97763 184.4
[M]+ 367.00241 189.9
[M]- 367.00351 189.9
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.