CID 431493

Nsc294182

Structural Information

Molecular Formula
C16H18ClN5O3
SMILES
CN1C(=O)CN2C(=NN(C(=O)C2=O)CCN(C)C)C3=C1C=CC(=C3)Cl
InChI
InChI=1S/C16H18ClN5O3/c1-19(2)6-7-22-16(25)15(24)21-9-13(23)20(3)12-5-4-10(17)8-11(12)14(21)18-22/h4-5,8H,6-7,9H2,1-3H3
InChIKey
WCZULBNPGCGIBS-UHFFFAOYSA-N
Compound name
11-chloro-2-[2-(dimethylamino)ethyl]-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

363.1098 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11708 181.5
[M+Na]+ 386.09902 194.3
[M-H]- 362.10252 185.4
[M+NH4]+ 381.14362 192.7
[M+K]+ 402.07296 193.9
[M+H-H2O]+ 346.10706 170.9
[M+HCOO]- 408.10800 194.5
[M+CH3COO]- 422.12365 222.5
[M+Na-2H]- 384.08447 185.6
[M]+ 363.10925 186.1
[M]- 363.11035 186.1
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.