CID 512419

5h-[1]benzothieno[3,2-e]-1,4-diazepin-5-one, 1,2,3,4-tetrahydro-9-nitro-1-[(3-nitrophenyl)methyl]-

Structural Information

Molecular Formula
C18H14N4O5S
SMILES
C1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)[N+](=O)[O-])CC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O5S/c23-18-17-16(14-9-13(22(26)27)4-5-15(14)28-17)20(7-6-19-18)10-11-2-1-3-12(8-11)21(24)25/h1-5,8-9H,6-7,10H2,(H,19,23)
InChIKey
PIPURSNXCSUSCK-UHFFFAOYSA-N
Compound name
9-nitro-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.06848 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07576 196.7
[M+Na]+ 421.05770 200.2
[M-H]- 397.06120 202.7
[M+NH4]+ 416.10230 205.2
[M+K]+ 437.03164 191.7
[M+H-H2O]+ 381.06574 196.2
[M+HCOO]- 443.06668 210.0
[M+CH3COO]- 457.08233 207.1
[M+Na-2H]- 419.04315 202.2
[M]+ 398.06793 190.9
[M]- 398.06903 190.9
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.