CID 512478

5h-[1]benzothieno[2,3-f]imidazo[1,2-d][1,4]diazepine, 6,7-dihydro-7-(2-methyl-2-propenyl)-9-nitro-

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CC(=C)CN1CCN2C=CN=C2C3=C1C4=C(S3)C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O2S/c1-11(2)10-20-8-7-19-6-5-18-17(19)16-15(20)13-9-12(21(22)23)3-4-14(13)24-16/h3-6,9H,1,7-8,10H2,2H3
InChIKey
BMWMCTQYWZKNAP-UHFFFAOYSA-N
Compound name
9-(2-methylprop-2-enyl)-13-nitro-17-thia-3,6,9-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0994 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 182.1
[M+Na]+ 363.08862 190.4
[M-H]- 339.09212 187.5
[M+NH4]+ 358.13322 197.4
[M+K]+ 379.06256 184.8
[M+H-H2O]+ 323.09666 179.1
[M+HCOO]- 385.09760 196.0
[M+CH3COO]- 399.11325 206.4
[M+Na-2H]- 361.07407 184.5
[M]+ 340.09885 182.0
[M]- 340.09995 182.0
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.