CID 325439

57632-90-3

Structural Information

Molecular Formula
C19H15ClN4O3
SMILES
CN1C(=O)CN2C(=NN(C(=O)C2=O)CC3=CC=CC=C3)C4=C1C=CC(=C4)Cl
InChI
InChI=1S/C19H15ClN4O3/c1-22-15-8-7-13(20)9-14(15)17-21-24(10-12-5-3-2-4-6-12)19(27)18(26)23(17)11-16(22)25/h2-9H,10-11H2,1H3
InChIKey
UIFUDRFTZKRNDI-UHFFFAOYSA-N
Compound name
2-benzyl-11-chloro-8-methyl-6H-[1,2,4]triazino[4,3-d][1,4]benzodiazepine-3,4,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.08328 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09056 189.8
[M+Na]+ 405.07250 203.3
[M-H]- 381.07600 195.1
[M+NH4]+ 400.11710 199.2
[M+K]+ 421.04644 200.3
[M+H-H2O]+ 365.08054 178.2
[M+HCOO]- 427.08148 201.3
[M+CH3COO]- 441.09713 199.7
[M+Na-2H]- 403.05795 194.1
[M]+ 382.08273 192.2
[M]- 382.08383 192.2
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.