CID 3071254

87566-38-9

Structural Information

Molecular Formula
C18H21ClN4
SMILES
CN1CCN2C(C1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CN4C
InChI
InChI=1S/C18H21ClN4/c1-21-8-9-23-14(12-21)11-20-18(17-4-3-7-22(17)2)15-10-13(19)5-6-16(15)23/h3-7,10,14H,8-9,11-12H2,1-2H3
InChIKey
RIWMAODVXNFHLX-UHFFFAOYSA-N
Compound name
9-chloro-3-methyl-7-(1-methylpyrrol-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.14548 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.15276 179.6
[M+Na]+ 351.13470 189.6
[M-H]- 327.13820 183.6
[M+NH4]+ 346.17930 192.6
[M+K]+ 367.10864 185.3
[M+H-H2O]+ 311.14274 167.9
[M+HCOO]- 373.14368 188.7
[M+CH3COO]- 387.15933 188.9
[M+Na-2H]- 349.12015 180.5
[M]+ 328.14493 176.9
[M]- 328.14603 176.9
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.