CID 46937068

Db07402

Structural Information

Molecular Formula
C16H18N4O2
SMILES
CC1=CC2=C(C=C1)N=C(N3N2C(=O)[C@@H](C3=O)CC=C)N(C)C
InChI
InChI=1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1
InChIKey
WOIIIUDZSOLAIW-NSHDSACASA-N
Compound name
(2S)-5-(dimethylamino)-9-methyl-2-prop-2-enylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22181
Patents

298.14297 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.150246 171.6
[M+Na]+ 321.132188 182.0
[M-H]- 297.135694 174.9
[M+NH4]+ 316.176793 187.8
[M+K]+ 337.106128 177.5
[M+H-H2O]+ 281.140230 163.2
[M+HCOO]- 343.141171 189.6
[M+CH3COO]- 357.156821 212.8
[M+Na-2H]- 319.117636 172.9
[M]+ 298.14242142 174.4
[M]- 298.14351858 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe