CID 135854797

(4e)-4-(1,2,4-triazol-4-ylimino)-6,7-dihydro-2,1,3-benzoxadiazol-5-one oxime

Structural Information

Molecular Formula
C8H7N7O2
SMILES
C1C/C(=N\O)/C(=N\N2C=NN=C2)/C3=NON=C31
InChI
InChI=1S/C8H7N7O2/c16-12-5-1-2-6-8(14-17-13-6)7(5)11-15-3-9-10-4-15/h3-4,16H,1-2H2/b11-7+,12-5+
InChIKey
BDHDQCUGOPNQFJ-OKLVCRICSA-N
Compound name
(NE)-N-[(4E)-4-(1,2,4-triazol-4-ylimino)-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.06612 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07340 145.5
[M+Na]+ 256.05534 156.0
[M-H]- 232.05884 149.8
[M+NH4]+ 251.09994 159.7
[M+K]+ 272.02928 154.3
[M+H-H2O]+ 216.06338 135.3
[M+HCOO]- 278.06432 168.5
[M+CH3COO]- 292.07997 158.3
[M+Na-2H]- 254.04079 153.3
[M]+ 233.06557 147.2
[M]- 233.06667 147.2
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.