CID 6447100

71125-18-3

Structural Information

Molecular Formula
C18H16ClN3O
SMILES
CN1/C(=C/C(=O)N)/CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C18H16ClN3O/c1-22-14(10-17(20)23)11-21-18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)22/h2-10H,11H2,1H3,(H2,20,23)/b14-10+
InChIKey
OBVBSLBPEHFWDI-GXDHUFHOSA-N
Compound name
(2E)-2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09818 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.105456 175.5
[M+Na]+ 348.087398 184.4
[M-H]- 324.090904 181.0
[M+NH4]+ 343.132003 187.9
[M+K]+ 364.061338 182.1
[M+H-H2O]+ 308.095440 166.6
[M+HCOO]- 370.096381 189.6
[M+CH3COO]- 384.112031 185.5
[M+Na-2H]- 346.072846 178.3
[M]+ 325.09763142 172.8
[M]- 325.09872858 172.8
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

patents stripe