CID 6447100

2-(7-chloro-1,3-dihydro-1-methyl-5-phenyl-2h-1,4-benzodiazepin-2-ylidene)acetamide

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]+ 326.10546 175.5
[M+Na]+ 348.08740 184.4
[M-H]- 324.09090 181.0
[M+NH4]+ 343.13200 187.9
[M+K]+ 364.06134 182.1
[M+H-H2O]+ 308.09544 166.6
[M+HCOO]- 370.09638 189.6
[M+CH3COO]- 384.11203 185.5
[M+Na-2H]- 346.07285 178.3
[M]+ 325.09763 172.8
[M]- 325.09873 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