CID 5745428

1h-1,2,4-triazepine-5,7(4h,6h)-dione, 3-amino-4-nitro-6,6-di-2-propenyl-

Structural Information

Molecular Formula
C10H13N5O4
SMILES
C=CCC1(C(=O)NN=C(N(C1=O)[N+](=O)[O-])N)CC=C
InChI
InChI=1S/C10H13N5O4/c1-3-5-10(6-4-2)7(16)12-13-9(11)14(8(10)17)15(18)19/h3-4H,1-2,5-6H2,(H2,11,13)(H,12,16)
InChIKey
ZCGXVDFOMRHQOX-UHFFFAOYSA-N
Compound name
3-amino-4-nitro-6,6-bis(prop-2-enyl)-1H-1,2,4-triazepine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.09674 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10402 156.2
[M+Na]+ 290.08596 162.5
[M-H]- 266.08946 156.1
[M+NH4]+ 285.13056 167.9
[M+K]+ 306.05990 160.0
[M+H-H2O]+ 250.09400 151.6
[M+HCOO]- 312.09494 174.1
[M+CH3COO]- 326.11059 191.9
[M+Na-2H]- 288.07141 161.1
[M]+ 267.09619 149.1
[M]- 267.09729 149.1
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.