CID 135541408

(5s)-1-(dichloromethyl)-5-[(e)-(4-hydroxyphenyl)azo]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one

Structural Information

Molecular Formula
C20H16Cl2N4O2
SMILES
CC1=CC2=C(C=C1)NC(=O)[C@@H](N3C2=C(C=C3)C(Cl)Cl)N=NC4=CC=C(C=C4)O
InChI
InChI=1S/C20H16Cl2N4O2/c1-11-2-7-16-15(10-11)17-14(18(21)22)8-9-26(17)19(20(28)23-16)25-24-12-3-5-13(27)6-4-12/h2-10,18-19,27H,1H3,(H,23,28)/t19-/m1/s1
InChIKey
DNBLPFKNXYFZCG-LJQANCHMSA-N
Compound name
(5S)-1-(dichloromethyl)-5-[(4-hydroxyphenyl)diazenyl]-10-methyl-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.06503 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07231 197.2
[M+Na]+ 437.05425 208.3
[M-H]- 413.05775 204.2
[M+NH4]+ 432.09885 209.8
[M+K]+ 453.02819 205.3
[M+H-H2O]+ 397.06229 188.1
[M+HCOO]- 459.06323 208.2
[M+CH3COO]- 473.07888 206.6
[M+Na-2H]- 435.03970 198.7
[M]+ 414.06448 198.7
[M]- 414.06558 198.7
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

No patent data available for this compound.