CID 50432

Brn 0895546

Structural Information

Molecular Formula
C18H18ClN3O2
SMILES
CN(COC)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3
InChI
InChI=1S/C18H18ClN3O2/c1-21(12-24-2)17-11-22(23)18(13-6-4-3-5-7-13)15-10-14(19)8-9-16(15)20-17/h3-10H,11-12H2,1-2H3
InChIKey
KQPFSYLHGSHACB-UHFFFAOYSA-N
Compound name
7-chloro-N-(methoxymethyl)-N-methyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.10876 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11604 181.2
[M+Na]+ 366.09798 196.7
[M+NH4]+ 361.14258 189.0
[M+K]+ 382.07192 191.0
[M-H]- 342.10148 186.7
[M+Na-2H]- 364.08343 189.2
[M]+ 343.10821 185.5
[M]- 343.10931 185.5
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.