CID 5919414

Nsc697776

Structural Information

Molecular Formula
C18H21BrN2O4
SMILES
COCN1C2=CC=CC=C2C(=O)N3CC(CC3C1=O)OC/C=C/CBr
InChI
InChI=1S/C18H21BrN2O4/c1-24-12-21-15-7-3-2-6-14(15)17(22)20-11-13(10-16(20)18(21)23)25-9-5-4-8-19/h2-7,13,16H,8-12H2,1H3/b5-4+
InChIKey
AONVJJPGXXAGRG-SNAWJCMRSA-N
Compound name
8-[(E)-4-bromobut-2-enoxy]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.06848 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07576 185.2
[M+Na]+ 431.05770 194.6
[M-H]- 407.06120 191.2
[M+NH4]+ 426.10230 200.4
[M+K]+ 447.03164 186.5
[M+H-H2O]+ 391.06574 183.7
[M+HCOO]- 453.06668 199.0
[M+CH3COO]- 467.08233 218.4
[M+Na-2H]- 429.04315 186.6
[M]+ 408.06793 202.8
[M]- 408.06903 202.8
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.