CID 14872467

1-(propan-2-yl)-1h-1,2,3-triazole-4-carbaldehyde

Structural Information

Molecular Formula
C6H9N3O
SMILES
CC(C)N1C=C(N=N1)C=O
InChI
InChI=1S/C6H9N3O/c1-5(2)9-3-6(4-10)7-8-9/h3-5H,1-2H3
InChIKey
KFEIXQJTNLBBLR-UHFFFAOYSA-N
Compound name
1-propan-2-yltriazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

139.07455 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.081826 127.3
[M+Na]+ 162.063768 136.9
[M-H]- 138.067274 127.3
[M+NH4]+ 157.108373 146.9
[M+K]+ 178.037708 136.1
[M+H-H2O]+ 122.071810 119.9
[M+HCOO]- 184.072751 149.0
[M+CH3COO]- 198.088401 173.8
[M+Na-2H]- 160.049216 132.6
[M]+ 139.07400142 128.8
[M]- 139.07509858 128.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe