CID 5311500

Way-151932

Structural Information

Molecular Formula
C23H19ClN4O
SMILES
CC1=NN(C=C1)C2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl
InChI
InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
InChIKey
JXKQHDZUZGKDGO-UHFFFAOYSA-N
Compound name
[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

79
Patents

402.12473 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13201 198.2
[M+Na]+ 425.11395 210.0
[M-H]- 401.11745 207.0
[M+NH4]+ 420.15855 209.8
[M+K]+ 441.08789 204.8
[M+H-H2O]+ 385.12199 186.6
[M+HCOO]- 447.12293 211.2
[M+CH3COO]- 461.13858 207.9
[M+Na-2H]- 423.09940 197.4
[M]+ 402.12418 199.9
[M]- 402.12528 199.9
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