CID 9927197

Gyki-47261

Structural Information

Molecular Formula
C18H15ClN4
SMILES
CC1=CN2C(=N1)CC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=C(C=C4)N
InChI
InChI=1S/C18H15ClN4/c1-11-10-23-17(21-11)8-13-2-5-14(19)9-16(13)18(22-23)12-3-6-15(20)7-4-12/h2-7,9-10H,8,20H2,1H3
InChIKey
FPXVCCSOTAQPIV-UHFFFAOYSA-N
Compound name
4-(8-chloro-2-methyl-11H-imidazo[1,2-c][2,3]benzodiazepin-6-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

111
Patents

322.0985 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10578 177.2
[M+Na]+ 345.08772 189.5
[M-H]- 321.09122 183.5
[M+NH4]+ 340.13232 191.7
[M+K]+ 361.06166 185.3
[M+H-H2O]+ 305.09576 167.4
[M+HCOO]- 367.09670 192.3
[M+CH3COO]- 381.11235 188.2
[M+Na-2H]- 343.07317 181.1
[M]+ 322.09795 177.1
[M]- 322.09905 177.1
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