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
1
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]+ 362.11690 181.6
[M+Na]+ 384.09884 187.8
[M-H]- 360.10234 187.8
[M+NH4]+ 379.14344 192.2
[M+K]+ 400.07278 183.3
[M+H-H2O]+ 344.10688 172.9
[M+HCOO]- 406.10782 196.3
[M+CH3COO]- 420.12347 209.2
[M+Na-2H]- 382.08429 183.5
[M]+ 361.10907 183.2
[M]- 361.11017 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.