CID 6914420

134601-13-1

Structural Information

Molecular Formula
C16H12ClN3O4S
SMILES
C\1CN2C3=C(/C1=N\OS(=O)(=O)O)C=CC(=C3N=C2C4=CC=CC=C4)Cl
InChI
InChI=1S/C16H12ClN3O4S/c17-12-7-6-11-13(19-24-25(21,22)23)8-9-20-15(11)14(12)18-16(20)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,21,22,23)/b19-13-
InChIKey
IWVGXFGRRSHJTH-UYRXBGFRSA-N
Compound name
[(Z)-(5-chloro-2-phenyl-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

377.0237 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.03098 183.1
[M+Na]+ 400.01292 194.5
[M-H]- 376.01642 189.4
[M+NH4]+ 395.05752 197.8
[M+K]+ 415.98686 188.8
[M+H-H2O]+ 360.02096 176.3
[M+HCOO]- 422.02190 194.3
[M+CH3COO]- 436.03755 194.2
[M+Na-2H]- 397.99837 189.4
[M]+ 377.02315 191.3
[M]- 377.02425 191.3
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.