CID 16211085

O-(6-chlorobenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium tetrafluoroborate

Structural Information

Molecular Formula
C11H15ClN5O
SMILES
CN(C)C(=[N+](C)C)ON1C2=C(C=CC(=C2)Cl)N=N1
InChI
InChI=1S/C11H15ClN5O/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17/h5-7H,1-4H3/q+1
InChIKey
ALFJRGAXCQIFQW-UHFFFAOYSA-N
Compound name
[(6-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

610
Patents

268.09653 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10381 157.7
[M+Na]+ 291.08575 167.3
[M-H]- 267.08925 161.9
[M+NH4]+ 286.13035 174.6
[M+K]+ 307.05969 159.8
[M+H-H2O]+ 251.09379 151.9
[M+HCOO]- 313.09473 177.2
[M+CH3COO]- 327.11038 198.3
[M+Na-2H]- 289.07120 165.5
[M]+ 268.09598 163.0
[M]- 268.09708 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe