CID 154699818

Ns00117549

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)OS(=O)(=O)O
InChI
InChI=1S/C17H19N3O4S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(11-15)24-25(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,18,19)(H,21,22,23)
InChIKey
NJXRFXGANNWYRK-UHFFFAOYSA-N
Compound name
[3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

361.10962 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.116896 181.6
[M+Na]+ 384.098838 187.8
[M-H]- 360.102344 187.8
[M+NH4]+ 379.143443 192.2
[M+K]+ 400.072778 183.3
[M+H-H2O]+ 344.106880 172.9
[M+HCOO]- 406.107821 196.3
[M+CH3COO]- 420.123471 209.2
[M+Na-2H]- 382.084286 183.5
[M]+ 361.10907142 183.2
[M]- 361.11016858 183.2
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

No patent data available for this compound.