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]+ 344.116036 181.2
[M+Na]+ 366.097978 189.1
[M-H]- 342.101484 187.1
[M+NH4]+ 361.142583 192.7
[M+K]+ 382.071918 184.6
[M+H-H2O]+ 326.106020 176.2
[M+HCOO]- 388.106961 197.2
[M+CH3COO]- 402.122611 207.3
[M+Na-2H]- 364.083426 187.5
[M]+ 343.10821142 181.3
[M]- 343.10930858 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.