CID 3005448

Nsc701771

Structural Information

Molecular Formula
C24H17ClN4O2S
SMILES
C1=CC=C2C(=C1)N3C=CC=C3C(=O)C(O2)C4=CC=C(C=C4)NC(=S)NC5=NC=C(C=C5)Cl
InChI
InChI=1S/C24H17ClN4O2S/c25-16-9-12-21(26-14-16)28-24(32)27-17-10-7-15(8-11-17)23-22(30)19-5-3-13-29(19)18-4-1-2-6-20(18)31-23/h1-14,23H,(H2,26,27,28,32)
InChIKey
KUGSFNLAJWPKER-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[4-(7-oxopyrrolo[2,1-d][1,5]benzoxazepin-6-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.07608 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08336 212.3
[M+Na]+ 483.06530 221.4
[M-H]- 459.06880 223.1
[M+NH4]+ 478.10990 221.2
[M+K]+ 499.03924 219.1
[M+H-H2O]+ 443.07334 203.4
[M+HCOO]- 505.07428 222.5
[M+CH3COO]- 519.08993 220.6
[M+Na-2H]- 481.05075 213.7
[M]+ 460.07553 213.8
[M]- 460.07663 213.8
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.