CID 162345634

Ns00133062

Structural Information

Molecular Formula
C16H13ClN2O3
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=C(C=CC(=C3)O)O
InChI
InChI=1S/C16H13ClN2O3/c1-19-13-4-2-9(17)6-11(13)16(18-8-15(19)22)12-7-10(20)3-5-14(12)21/h2-7,20-21H,8H2,1H3
InChIKey
XZXSURKBKMSEHO-UHFFFAOYSA-N
Compound name
7-chloro-5-(2,5-dihydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06146 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.068736 169.3
[M+Na]+ 339.050678 180.2
[M-H]- 315.054184 173.8
[M+NH4]+ 334.095283 181.9
[M+K]+ 355.024618 178.9
[M+H-H2O]+ 299.058720 161.7
[M+HCOO]- 361.059661 181.9
[M+CH3COO]- 375.075311 180.1
[M+Na-2H]- 337.036126 172.7
[M]+ 316.06091142 168.8
[M]- 316.06200858 168.8
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.