CID 24179321

1-[bis(dimethylamino)methylene]-5-chloro-1h-benzotriazolium 3-oxide hexafluorophosphate(1-) (1:1)

Structural Information

Molecular Formula
C11H15ClN5O
SMILES
CN(C)C(=[N+](C)C)N1C2=C(C=C(C=C2)Cl)[N+](=N1)[O-]
InChI
InChI=1S/C11H15ClN5O/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16/h5-7H,1-4H3/q+1
InChIKey
TZQKHFZRFSOXBM-UHFFFAOYSA-N
Compound name
[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
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 158.9
[M+Na]+ 291.08575 167.9
[M-H]- 267.08925 161.7
[M+NH4]+ 286.13035 174.6
[M+K]+ 307.05969 155.3
[M+H-H2O]+ 251.09379 158.4
[M+HCOO]- 313.09473 176.9
[M+CH3COO]- 327.11038 190.0
[M+Na-2H]- 289.07120 167.6
[M]+ 268.09598 160.2
[M]- 268.09708 160.2
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

patents stripe