CID 6914416

134601-06-2

Structural Information

Molecular Formula
C17H14ClN3O4S
SMILES
C\1CN2C(=NC3=C(C=CC(=C32)/C1=N\OS(=O)(=O)O)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C17H14ClN3O4S/c18-13-7-6-12-14(20-25-26(22,23)24)8-9-21-15(19-16(13)17(12)21)10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,22,23,24)/b20-14-
InChIKey
KNPTVKDAFQQPEA-ZHZULCJRSA-N
Compound name
[(Z)-(2-benzyl-5-chloro-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

391.03937 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04665 187.5
[M+Na]+ 414.02859 198.4
[M-H]- 390.03209 193.5
[M+NH4]+ 409.07319 201.6
[M+K]+ 430.00253 192.5
[M+H-H2O]+ 374.03663 180.4
[M+HCOO]- 436.03757 198.3
[M+CH3COO]- 450.05322 198.1
[M+Na-2H]- 412.01404 193.2
[M]+ 391.03882 196.0
[M]- 391.03992 196.0
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.