CID 100487

63931-70-4

Structural Information

Molecular Formula
C10H10ClN3O
SMILES
CCN1C=NNC2=C(C1=O)C=C(C=C2)Cl
InChI
InChI=1S/C10H10ClN3O/c1-2-14-6-12-13-9-4-3-7(11)5-8(9)10(14)15/h3-6,13H,2H2,1H3
InChIKey
IBXXTRWAZITIFF-UHFFFAOYSA-N
Compound name
7-chloro-4-ethyl-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.05124 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.058516 143.2
[M+Na]+ 246.040458 153.4
[M-H]- 222.043964 143.8
[M+NH4]+ 241.085063 158.4
[M+K]+ 262.014398 152.3
[M+H-H2O]+ 206.048500 135.0
[M+HCOO]- 268.049441 156.1
[M+CH3COO]- 282.065091 154.8
[M+Na-2H]- 244.025906 149.8
[M]+ 223.05069142 141.1
[M]- 223.05178858 141.1
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.