CID 5288206

7-(1-methyl-1,2,3-triazol-4-yl)-6-formyl-2,7-dihydro-[1,4]thiazepine-3-carboxylic acid, brl42715, c6-(n1-methyl-1,2,3-triazolylmethylene)penem

Structural Information

Molecular Formula
C10H10N4O3S
SMILES
CN1C=C(N=N1)[C@@H]2C(=CNC(=CS2)C(=O)O)C=O
InChI
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1
InChIKey
BCPHJDLBOJMWOD-VIFPVBQESA-N
Compound name
(7S)-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.04736 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05464 156.9
[M+Na]+ 289.03658 164.4
[M-H]- 265.04008 158.1
[M+NH4]+ 284.08118 168.1
[M+K]+ 305.01052 164.8
[M+H-H2O]+ 249.04462 147.2
[M+HCOO]- 311.04556 168.3
[M+CH3COO]- 325.06121 190.5
[M+Na-2H]- 287.02203 155.6
[M]+ 266.04681 154.5
[M]- 266.04791 154.5
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

No patent data available for this compound.