CID 11348631

18-chloro-11,12,13,14-tetrahydro-1h,10h-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one

Structural Information

Molecular Formula
C16H17ClN4O3
SMILES
C1CCOC2=C(C=C(C=C2)Cl)NC(=O)NC3=CN=CC(=N3)OCC1
InChI
InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
InChIKey
JRSWWYITYIOHOP-UHFFFAOYSA-N
Compound name
7-chloro-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

348.0989 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10618 178.1
[M+Na]+ 371.08812 185.4
[M-H]- 347.09162 173.5
[M+NH4]+ 366.13272 181.8
[M+K]+ 387.06206 181.6
[M+H-H2O]+ 331.09616 171.6
[M+HCOO]- 393.09710 179.7
[M+CH3COO]- 407.11275 184.2
[M+Na-2H]- 369.07357 183.4
[M]+ 348.09835 172.6
[M]- 348.09945 172.6
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