CID 3791869

1-(2-butenoyl)-1h-benzotriazole

Structural Information

Molecular Formula
C10H9N3O
SMILES
CC=CC(=O)N1C2=CC=CC=C2N=N1
InChI
InChI=1S/C10H9N3O/c1-2-5-10(14)13-9-7-4-3-6-8(9)11-12-13/h2-7H,1H3
InChIKey
QYJRVRUTXXZMAD-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-yl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

187.07455 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.081826 139.0
[M+Na]+ 210.063768 149.9
[M-H]- 186.067274 140.2
[M+NH4]+ 205.108373 157.8
[M+K]+ 226.037708 146.3
[M+H-H2O]+ 170.071810 131.1
[M+HCOO]- 232.072751 161.1
[M+CH3COO]- 246.088401 180.7
[M+Na-2H]- 208.049216 146.2
[M]+ 187.07400142 141.5
[M]- 187.07509858 141.5
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