CID 6914417

134601-07-3

Structural Information

Molecular Formula
C15H18ClN3O4S
SMILES
CCC(CC)C1=NC2=C(C=CC\3=C2N1CC/C3=N/OS(=O)(=O)O)Cl
InChI
InChI=1S/C15H18ClN3O4S/c1-3-9(4-2)15-17-13-11(16)6-5-10-12(18-23-24(20,21)22)7-8-19(15)14(10)13/h5-6,9H,3-4,7-8H2,1-2H3,(H,20,21,22)/b18-12-
InChIKey
DBTAIFUHPGBDFM-PDGQHHTCSA-N
Compound name
[(Z)-(5-chloro-2-pentan-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

371.07065 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07793 183.6
[M+Na]+ 394.05987 193.6
[M-H]- 370.06337 186.3
[M+NH4]+ 389.10447 199.0
[M+K]+ 410.03381 188.9
[M+H-H2O]+ 354.06791 178.0
[M+HCOO]- 416.06885 192.6
[M+CH3COO]- 430.08450 214.9
[M+Na-2H]- 392.04532 187.1
[M]+ 371.07010 193.3
[M]- 371.07120 193.3
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.