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 189.1
[M-H]- 342.10148 187.1
[M+NH4]+ 361.14258 192.7
[M+K]+ 382.07192 184.6
[M+H-H2O]+ 326.10602 176.2
[M+HCOO]- 388.10696 197.2
[M+CH3COO]- 402.12261 207.3
[M+Na-2H]- 364.08343 187.5
[M]+ 343.10821 181.3
[M]- 343.10931 181.3
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.